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Patent code US10676446

Compile Data Set for Download or QSAR
Found 190 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450546
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-2-[6-[1-(2-hydr...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)CO
Show InChI InChI=1S/C26H26ClN5O4/c1-30(13-17-2-3-20(12-28)22(27)10-17)24(34)14-32-16-29-23-5-4-19(11-21(23)26(32)36)18-6-8-31(9-7-18)25(35)15-33/h2-5,10-11,16,18,33H,6-9,13-15H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450549
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES COCCC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H30ClN5O4/c1-32(16-19-3-4-22(15-30)24(29)13-19)27(36)17-34-18-31-25-6-5-21(14-23(25)28(34)37)20-7-10-33(11-8-20)26(35)9-12-38-2/h3-6,13-14,18,20H,7-12,16-17H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450575
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CO[C@@H](C)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H30ClN5O4/c1-18(38-3)27(36)33-10-8-20(9-11-33)21-6-7-25-23(13-21)28(37)34(17-31-25)16-26(35)32(2)15-19-4-5-22(14-30)24(29)12-19/h4-7,12-13,17-18,20H,8-11,15-16H2,1-3H3/t18-/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450548
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES COC(C)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H30ClN5O4/c1-18(38-3)27(36)33-10-8-20(9-11-33)21-6-7-25-23(13-21)28(37)34(17-31-25)16-26(35)32(2)15-19-4-5-22(14-30)24(29)12-19/h4-7,12-13,17-18,20H,8-11,15-16H2,1-3H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450551
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CC(C)OCC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C29H32ClN5O4/c1-19(2)39-17-28(37)34-10-8-21(9-11-34)22-6-7-26-24(13-22)29(38)35(18-32-26)16-27(36)33(3)15-20-4-5-23(14-31)25(30)12-20/h4-7,12-13,18-19,21H,8-11,15-17H2,1-3H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450579
PNG
(2-[6-(1-tert-Butoxycarbonyl-4- piperidyl)-4-oxoqui...)
Show SMILES CC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(c3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C25H24ClF3N4O3/c1-15(34)32-8-6-17(7-9-32)18-3-5-22-19(11-18)24(36)33(14-31-22)13-23(35)30-12-16-2-4-21(26)20(10-16)25(27,28)29/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,30,35)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450552
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C28H28ClN5O3/c1-32(15-18-2-3-22(14-30)24(29)12-18)26(35)16-34-17-31-25-7-6-21(13-23(25)28(34)37)19-8-10-33(11-9-19)27(36)20-4-5-20/h2-3,6-7,12-13,17,19-20H,4-5,8-11,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450603
PNG
(2-[6-(1-Acetylpiperidin-4-yl)-8-fluoro-4-oxoquinaz...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2c(F)cc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H25ClFN5O3/c1-16(34)32-7-5-18(6-8-32)20-10-21-25(23(28)11-20)30-15-33(26(21)36)14-24(35)31(2)13-17-3-4-19(12-29)22(27)9-17/h3-4,9-11,15,18H,5-8,13-14H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450605
PNG
(2-[6-(1-Acetylpiperidin-4-yl)-4-oxopyrido[3,4-d]py...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2cnc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H25ClN6O3/c1-16(33)31-7-5-18(6-8-31)22-10-20-23(12-28-22)29-15-32(25(20)35)14-24(34)30(2)13-17-3-4-19(11-27)21(26)9-17/h3-4,9-10,12,15,18H,5-8,13-14H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450606
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-2-[6-[1-(3-meth...)
Show SMILES COCCC(=O)N1CCC(CC1)c1cc2c(cn1)ncn(CC(=O)N(C)Cc1ccc(C#N)c(Cl)c1)c2=O
Show InChI InChI=1S/C27H29ClN6O4/c1-32(15-18-3-4-20(13-29)22(28)11-18)26(36)16-34-17-31-24-14-30-23(12-21(24)27(34)37)19-5-8-33(9-6-19)25(35)7-10-38-2/h3-4,11-12,14,17,19H,5-10,15-16H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450562
PNG
(N-Cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-2-[6-...)
Show SMILES COCC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(Cc3ccc(Cl)c(Cl)c3)C3CC3)c(=O)c2c1
Show InChI InChI=1S/C28H30Cl2N4O4/c1-38-16-27(36)32-10-8-19(9-11-32)20-3-7-25-22(13-20)28(37)33(17-31-25)15-26(35)34(21-4-5-21)14-18-2-6-23(29)24(30)12-18/h2-3,6-7,12-13,17,19,21H,4-5,8-11,14-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450604
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-2-[8-fluoro-6-[...)
Show SMILES COCCC(=O)N1CCC(CC1)c1cc(F)c2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H29ClFN5O4/c1-33(15-18-3-4-20(14-31)23(29)11-18)26(37)16-35-17-32-27-22(28(35)38)12-21(13-24(27)30)19-5-8-34(9-6-19)25(36)7-10-39-2/h3-4,11-13,17,19H,5-10,15-16H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450489
PNG
(US10676446, Example 84)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)NC2CCCC2)cc1Cl
Show InChI InChI=1S/C27H30Cl2N6O3/c28-22-7-5-18(13-23(22)29)15-30-25(36)16-35-17-31-24-8-6-20(14-21(24)26(35)37)33-9-11-34(12-10-33)27(38)32-19-3-1-2-4-19/h5-8,13-14,17,19H,1-4,9-12,15-16H2,(H,30,36)(H,32,38)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450574
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CO[C@H](C)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H30ClN5O4/c1-18(38-3)27(36)33-10-8-20(9-11-33)21-6-7-25-23(13-21)28(37)34(17-31-25)16-26(35)32(2)15-19-4-5-22(14-30)24(29)12-19/h4-7,12-13,17-18,20H,8-11,15-16H2,1-3H3/t18-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450553
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CCC1
Show InChI InChI=1S/C29H30ClN5O3/c1-33(16-19-5-6-23(15-31)25(30)13-19)27(36)17-35-18-32-26-8-7-22(14-24(26)29(35)38)20-9-11-34(12-10-20)28(37)21-3-2-4-21/h5-8,13-14,18,20-21H,2-4,9-12,16-17H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450557
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CCO1
Show InChI InChI=1S/C28H28ClN5O4/c1-32(15-18-2-3-21(14-30)23(29)12-18)26(35)16-34-17-31-24-5-4-20(13-22(24)27(34)36)19-6-9-33(10-7-19)28(37)25-8-11-38-25/h2-5,12-13,17,19,25H,6-11,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450570
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-2-[6-[1-(2-cyan...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)CC#N
Show InChI InChI=1S/C27H25ClN6O3/c1-32(15-18-2-3-21(14-30)23(28)12-18)26(36)16-34-17-31-24-5-4-20(13-22(24)27(34)37)19-7-10-33(11-8-19)25(35)6-9-29/h2-5,12-13,17,19H,6-8,10-11,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450590
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES C[C@@H](O)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-16(33)25(35)31-9-7-18(8-10-31)19-4-6-23-20(12-19)26(36)32(15-29-23)14-24(34)30(2)13-17-3-5-21(27)22(28)11-17/h3-6,11-12,15-16,18,33H,7-10,13-14H2,1-2H3/t16-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450587
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES COCC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-30(13-17-3-5-21(27)22(28)11-17)24(33)14-32-16-29-23-6-4-19(12-20(23)26(32)35)18-7-9-31(10-8-18)25(34)15-36-2/h3-6,11-12,16,18H,7-10,13-15H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450473
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4- dichloropheny...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1CC(Cl)C1
Show InChI InChI=1S/C27H28Cl3N5O3/c1-32(14-17-2-4-22(29)23(30)10-17)25(36)15-35-16-31-24-5-3-20(13-21(24)27(35)38)33-6-8-34(9-7-33)26(37)18-11-19(28)12-18/h2-5,10,13,16,18-19H,6-9,11-12,14-15H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450554
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CC(F)C1
Show InChI InChI=1S/C29H29ClFN5O3/c1-34(15-18-2-3-21(14-32)25(30)10-18)27(37)16-36-17-33-26-5-4-20(13-24(26)29(36)39)19-6-8-35(9-7-19)28(38)22-11-23(31)12-22/h2-5,10,13,17,19,22-23H,6-9,11-12,15-16H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450460
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H29Cl2N5O3/c1-17(2)25(35)32-10-8-31(9-11-32)19-5-7-23-20(13-19)26(36)33(16-29-23)15-24(34)30(3)14-18-4-6-21(27)22(28)12-18/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450423
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(OC(F)(F)F)c3)c(=O)c2c1
Show InChI InChI=1S/C24H23ClF3N5O4/c1-15(34)31-6-8-32(9-7-31)17-3-5-20-18(11-17)23(36)33(14-30-20)13-22(35)29-12-16-2-4-19(25)21(10-16)37-24(26,27)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,29,35)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450583
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CO[C@H](C)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H30Cl2N4O4/c1-17(37-3)26(35)32-10-8-19(9-11-32)20-5-7-24-21(13-20)27(36)33(16-30-24)15-25(34)31(2)14-18-4-6-22(28)23(29)12-18/h4-7,12-13,16-17,19H,8-11,14-15H2,1-3H3/t17-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450602
PNG
(US10676446, Example 186 | [2-[4-[3-[2-[(3-Chloro-4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)CO[N+]([O-])=O
Show InChI InChI=1S/C26H25ClN6O6/c1-30(13-17-2-3-20(12-28)22(27)10-17)24(34)14-32-16-29-23-5-4-19(11-21(23)26(32)36)18-6-8-31(9-7-18)25(35)15-39-33(37)38/h2-5,10-11,16,18H,6-9,13-15H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450455
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)C2CCCC2)cc1Cl
Show InChI InChI=1S/C27H29Cl2N5O3/c28-22-7-5-18(13-23(22)29)15-30-25(35)16-34-17-31-24-8-6-20(14-21(24)27(34)37)32-9-11-33(12-10-32)26(36)19-3-1-2-4-19/h5-8,13-14,17,19H,1-4,9-12,15-16H2,(H,30,35)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450459
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H27Cl2N5O3/c1-3-23(33)31-10-8-30(9-11-31)18-5-7-22-19(13-18)25(35)32(16-28-22)15-24(34)29(2)14-17-4-6-20(26)21(27)12-17/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450504
PNG
(9H-Fluoren-9- ylmethyl 4-[3- [2-[(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC3CCOC3)CC2)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c27-22-3-1-18(11-23(22)28)13-29-25(34)15-33-17-30-24-4-2-20(12-21(24)26(33)35)32-8-6-31(7-9-32)14-19-5-10-36-16-19/h1-4,11-12,17,19H,5-10,13-16H2,(H,29,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450402
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(OC(F)(F)F)cc3)c(=O)c2c1
Show InChI InChI=1S/C24H24F3N5O4/c1-16(33)30-8-10-31(11-9-30)18-4-7-21-20(12-18)23(35)32(15-29-21)14-22(34)28-13-17-2-5-19(6-3-17)36-24(25,26)27/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450596
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C28H30Cl2N4O4/c1-32(15-18-4-6-22(29)23(30)13-18)26(35)16-34-17-31-24-7-5-20(14-21(24)27(34)36)19-8-10-33(11-9-19)28(37)25-3-2-12-38-25/h4-7,13-14,17,19,25H,2-3,8-12,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450469
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4- dichloropheny...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1CC(F)(F)C1
Show InChI InChI=1S/C27H27Cl2F2N5O3/c1-33(14-17-2-4-21(28)22(29)10-17)24(37)15-36-16-32-23-5-3-19(11-20(23)26(36)39)34-6-8-35(9-7-34)25(38)18-12-27(30,31)13-18/h2-5,10-11,16,18H,6-9,12-15H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450466
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4-dichloro- phen...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1CCC1
Show InChI InChI=1S/C27H29Cl2N5O3/c1-31(15-18-5-7-22(28)23(29)13-18)25(35)16-34-17-30-24-8-6-20(14-21(24)27(34)37)32-9-11-33(12-10-32)26(36)19-3-2-4-19/h5-8,13-14,17,19H,2-4,9-12,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450539
PNG
(2-[6-[1-(9H- Fluoren-9- ylmethoxycarbonyl)- 4-pipe...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H26Cl2N4O3/c1-16(32)30-9-7-18(8-10-30)19-4-6-23-20(12-19)25(34)31(15-28-23)14-24(33)29(2)13-17-3-5-21(26)22(27)11-17/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450467
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4- dichloropheny...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1CC(F)C1
Show InChI InChI=1S/C27H28Cl2FN5O3/c1-32(14-17-2-4-22(28)23(29)10-17)25(36)15-35-16-31-24-5-3-20(13-21(24)27(35)38)33-6-8-34(9-7-33)26(37)18-11-19(30)12-18/h2-5,10,13,16,18-19H,6-9,11-12,14-15H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450540
PNG
(2-[6-[1-(9H- Fluoren-9- ylmethoxycarbonyl)- 4-pipe...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H26ClN5O3/c1-17(33)31-9-7-19(8-10-31)20-5-6-24-22(12-20)26(35)32(16-29-24)15-25(34)30(2)14-18-3-4-21(13-28)23(27)11-18/h3-6,11-12,16,19H,7-10,14-15H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450499
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)S(=O)(=O)CC1CCC1
Show InChI InChI=1S/C27H31Cl2N5O4S/c1-31(15-20-5-7-23(28)24(29)13-20)26(35)16-33-18-30-25-8-6-21(14-22(25)27(33)36)32-9-11-34(12-10-32)39(37,38)17-19-3-2-4-19/h5-8,13-14,18-19H,2-4,9-12,15-17H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450444
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H25ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-5-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-4-19(13-27)22(26)11-18/h3-6,11-12,16H,7-10,14-15H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450589
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES COC(C)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H30Cl2N4O4/c1-17(37-3)26(35)32-10-8-19(9-11-32)20-5-7-24-21(13-20)27(36)33(16-30-24)15-25(34)31(2)14-18-4-6-22(28)23(29)12-18/h4-7,12-13,16-17,19H,8-11,14-15H2,1-3H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450597
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1(C)CCCO1
Show InChI InChI=1S/C29H32Cl2N4O4/c1-29(10-3-13-39-29)28(38)34-11-8-20(9-12-34)21-5-7-25-22(15-21)27(37)35(18-32-25)17-26(36)33(2)16-19-4-6-23(30)24(31)14-19/h4-7,14-15,18,20H,3,8-13,16-17H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450445
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CN(Cc1ccc(Cl)c(c1)C#N)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H25ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-4-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-5-22(26)19(11-18)13-27/h3-6,11-12,16H,7-10,14-15H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450598
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CCOC1
Show InChI InChI=1S/C28H30Cl2N4O4/c1-32(14-18-2-4-23(29)24(30)12-18)26(35)15-34-17-31-25-5-3-20(13-22(25)28(34)37)19-6-9-33(10-7-19)27(36)21-8-11-38-16-21/h2-5,12-13,17,19,21H,6-11,14-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450533
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl)- 1,4-di...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCCN(CC1)C(C)=O
Show InChI InChI=1S/C26H27ClN6O3/c1-18(34)31-8-3-9-32(11-10-31)21-6-7-24-22(13-21)26(36)33(17-29-24)16-25(35)30(2)15-19-4-5-20(14-28)23(27)12-19/h4-7,12-13,17H,3,8-11,15-16H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450542
PNG
(2-[6-[1-(9H- Fluoren-9- ylmethoxycarbonyl)- 4-pipe...)
Show SMILES CN(Cc1ccc(C#N)c(F)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H26FN5O3/c1-17(33)31-9-7-19(8-10-31)20-5-6-24-22(12-20)26(35)32(16-29-24)15-25(34)30(2)14-18-3-4-21(13-28)23(27)11-18/h3-6,11-12,16,19H,7-10,14-15H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450474
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4- dichloropheny...)
Show SMILES COC1CC(C1)C(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H31Cl2N5O4/c1-32(15-18-3-5-23(29)24(30)11-18)26(36)16-35-17-31-25-6-4-20(14-22(25)28(35)38)33-7-9-34(10-8-33)27(37)19-12-21(13-19)39-2/h3-6,11,14,17,19,21H,7-10,12-13,15-16H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450470
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4-dichloro- phen...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1(CCC1)C(F)(F)F
Show InChI InChI=1S/C28H28Cl2F3N5O3/c1-35(15-18-3-5-21(29)22(30)13-18)24(39)16-38-17-34-23-6-4-19(14-20(23)25(38)40)36-9-11-37(12-10-36)26(41)27(7-2-8-27)28(31,32)33/h3-6,13-14,17H,2,7-12,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450463
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4-dichloro- phen...)
Show SMILES NS(=O)(=O)CCCC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H28Cl2N6O5S/c26-20-5-3-17(12-21(20)27)14-29-23(34)15-33-16-30-22-6-4-18(13-19(22)25(33)36)31-7-9-32(10-8-31)24(35)2-1-11-39(28,37)38/h3-6,12-13,16H,1-2,7-11,14-15H2,(H,29,34)(H2,28,37,38)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450573
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CC(C)[C@@H](O)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C29H32ClN5O4/c1-18(2)27(37)29(39)34-10-8-20(9-11-34)21-6-7-25-23(13-21)28(38)35(17-32-25)16-26(36)33(3)15-19-4-5-22(14-31)24(30)12-19/h4-7,12-13,17-18,20,27,37H,8-11,15-16H2,1-3H3/t27-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450449
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES CCCCC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H29Cl2N5O3/c1-2-3-4-25(35)32-11-9-31(10-12-32)19-6-8-23-20(14-19)26(36)33(17-30-23)16-24(34)29-15-18-5-7-21(27)22(28)13-18/h5-8,13-14,17H,2-4,9-12,15-16H2,1H3,(H,29,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450479
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4-dichloro- phen...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1COC1
Show InChI InChI=1S/C26H27Cl2N5O4/c1-30(12-17-2-4-21(27)22(28)10-17)24(34)13-33-16-29-23-5-3-19(11-20(23)26(33)36)31-6-8-32(9-7-31)25(35)18-14-37-15-18/h2-5,10-11,16,18H,6-9,12-15H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450456
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)C2CCCCC2)cc1Cl
Show InChI InChI=1S/C28H31Cl2N5O3/c29-23-8-6-19(14-24(23)30)16-31-26(36)17-35-18-32-25-9-7-21(15-22(25)28(35)38)33-10-12-34(13-11-33)27(37)20-4-2-1-3-5-20/h6-9,14-15,18,20H,1-5,10-13,16-17H2,(H,31,36)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450454
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)C2CCC2)cc1Cl
Show InChI InChI=1S/C26H27Cl2N5O3/c27-21-6-4-17(12-22(21)28)14-29-24(34)15-33-16-30-23-7-5-19(13-20(23)26(33)36)31-8-10-32(11-9-31)25(35)18-2-1-3-18/h4-7,12-13,16,18H,1-3,8-11,14-15H2,(H,29,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450503
PNG
(9H-Fluoren-9- ylmethyl 4-[3- [2-[(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC3CCC3)CC2)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O2/c27-22-6-4-19(12-23(22)28)14-29-25(34)16-33-17-30-24-7-5-20(13-21(24)26(33)35)32-10-8-31(9-11-32)15-18-2-1-3-18/h4-7,12-13,17-18H,1-3,8-11,14-16H2,(H,29,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450453
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES FC(F)(F)C(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C23H20Cl2F3N5O3/c24-17-3-1-14(9-18(17)25)11-29-20(34)12-33-13-30-19-4-2-15(10-16(19)21(33)35)31-5-7-32(8-6-31)22(36)23(26,27)28/h1-4,9-10,13H,5-8,11-12H2,(H,29,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450480
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4-dichloro- phen...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1(C)COC1
Show InChI InChI=1S/C27H29Cl2N5O4/c1-27(15-38-16-27)26(37)33-9-7-32(8-10-33)19-4-6-23-20(12-19)25(36)34(17-30-23)14-24(35)31(2)13-18-3-5-21(28)22(29)11-18/h3-6,11-12,17H,7-10,13-16H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450541
PNG
(2-[6-[1-(9H- Fluoren-9- ylmethoxycarbonyl)- 4-pipe...)
Show SMILES CN(Cc1ccc(Cl)c(c1)C#N)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H26ClN5O3/c1-17(33)31-9-7-19(8-10-31)20-4-6-24-22(12-20)26(35)32(16-29-24)15-25(34)30(2)14-18-3-5-23(27)21(11-18)13-28/h3-6,11-12,16,19H,7-10,14-15H2,1-2H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450424
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C23H24F5N5O3S/c1-16(34)31-8-10-32(11-9-31)18-4-7-21-20(12-18)23(36)33(15-30-21)14-22(35)29-13-17-2-5-19(6-3-17)37(24,25,26,27)28/h2-7,12,15H,8-11,13-14H2,1H3,(H,29,35)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450536
PNG
(2-[6-[1-(9H- Fluoren-9- ylmethoxycarbonyl)- 4-pipe...)
Show SMILES CC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H24Cl2N4O3/c1-15(31)29-8-6-17(7-9-29)18-3-5-22-19(11-18)24(33)30(14-28-22)13-23(32)27-12-16-2-4-20(25)21(26)10-16/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,27,32)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450547
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES COCC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H28ClN5O4/c1-31(14-18-3-4-21(13-29)23(28)11-18)25(34)15-33-17-30-24-6-5-20(12-22(24)27(33)36)19-7-9-32(10-8-19)26(35)16-37-2/h3-6,11-12,17,19H,7-10,14-16H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450586
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CC(C)[C@H](O)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H32Cl2N4O4/c1-17(2)26(36)28(38)33-10-8-19(9-11-33)20-5-7-24-21(13-20)27(37)34(16-31-24)15-25(35)32(3)14-18-4-6-22(29)23(30)12-18/h4-7,12-13,16-17,19,26,36H,8-11,14-15H2,1-3H3/t26-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450400
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(nc3)C#N)c(=O)c2c1
Show InChI InChI=1S/C23H23N7O3/c1-16(31)28-6-8-29(9-7-28)19-4-5-21-20(10-19)23(33)30(15-27-21)14-22(32)26-13-17-2-3-18(11-24)25-12-17/h2-5,10,12,15H,6-9,13-14H2,1H3,(H,26,32)
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450458
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)c2ccno2)cc1Cl
Show InChI InChI=1S/C25H22Cl2N6O4/c26-19-3-1-16(11-20(19)27)13-28-23(34)14-33-15-29-21-4-2-17(12-18(21)24(33)35)31-7-9-32(10-8-31)25(36)22-5-6-30-37-22/h1-6,11-12,15H,7-10,13-14H2,(H,28,34)
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450591
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-16(33)25(35)31-9-7-18(8-10-31)19-4-6-23-20(12-19)26(36)32(15-29-23)14-24(34)30(2)13-17-3-5-21(27)22(28)11-17/h3-6,11-12,15-16,18,33H,7-10,13-14H2,1-2H3/t16-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450564
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(C(=O)NCc1ccc(Cl)c(Cl)c1)n1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H25Cl2N5O3/c1-15(23(33)27-13-17-3-5-20(25)21(26)11-17)31-14-28-22-6-4-18(12-19(22)24(31)34)30-9-7-29(8-10-30)16(2)32/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,27,33)
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450446
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CN(Cc1cc(F)c(C#N)c(F)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H24F2N6O3/c1-16(34)31-5-7-32(8-6-31)18-3-4-23-19(11-18)25(36)33(15-29-23)14-24(35)30(2)13-17-9-21(26)20(12-28)22(27)10-17/h3-4,9-11,15H,5-8,13-14H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450543
PNG
(2-[6-(1-Acetylpiperidin-4-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CN(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H26ClF3N4O4/c1-16(35)33-9-7-18(8-10-33)19-4-6-22-20(12-19)25(37)34(15-31-22)14-24(36)32(2)13-17-3-5-21(27)23(11-17)38-26(28,29)30/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450525
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H27Cl2N5O3/c1-3-29(14-18-4-6-21(26)22(27)12-18)24(34)15-32-16-28-23-7-5-19(13-20(23)25(32)35)31-10-8-30(9-11-31)17(2)33/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450451
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2- [(3,4-dichloropheny...)
Show SMILES COCC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H25Cl2N5O4/c1-35-14-23(33)30-8-6-29(7-9-30)17-3-5-21-18(11-17)24(34)31(15-28-21)13-22(32)27-12-16-2-4-19(25)20(26)10-16/h2-5,10-11,15H,6-9,12-14H2,1H3,(H,27,32)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450408
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H23ClN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-17-2-3-18(12-26)21(25)10-17/h2-5,10-11,15H,6-9,13-14H2,1H3,(H,27,33)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450527
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H29Cl2N5O3/c1-17(2)33(14-19-4-6-22(27)23(28)12-19)25(35)15-32-16-29-24-7-5-20(13-21(24)26(32)36)31-10-8-30(9-11-31)18(3)34/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450431
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H25Cl2N5O3/c1-16(32)29-7-9-30(10-8-29)18-4-6-22-19(12-18)24(34)31(15-27-22)14-23(33)28(2)13-17-3-5-20(25)21(26)11-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450441
PNG
(Methyl 3-[[2-[6-(4-acetylpiperazin-1-yl)-4-oxoquin...)
Show SMILES COC(=O)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H29Cl2N5O5/c1-18(35)31-9-11-32(12-10-31)20-4-6-24-21(14-20)27(38)34(17-30-24)16-25(36)33(8-7-26(37)39-2)15-19-3-5-22(28)23(29)13-19/h3-6,13-14,17H,7-12,15-16H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450555
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CC(Cl)C1
Show InChI InChI=1S/C29H29Cl2N5O3/c1-34(15-18-2-3-21(14-32)25(31)10-18)27(37)16-36-17-33-26-5-4-20(13-24(26)29(36)39)19-6-8-35(9-7-19)28(38)22-11-23(30)12-22/h2-5,10,13,17,19,22-23H,6-9,11-12,15-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450581
PNG
(N-[(3,4-Dichlorophenyl)methyl]-N-methyl-2-[4-oxo-6...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)CS(N)(=O)=O
Show InChI InChI=1S/C25H27Cl2N5O5S/c1-30(12-16-2-4-20(26)21(27)10-16)23(33)13-32-15-29-22-5-3-18(11-19(22)25(32)35)17-6-8-31(9-7-17)24(34)14-38(28,36)37/h2-5,10-11,15,17H,6-9,12-14H2,1H3,(H2,28,36,37)
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450496
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)S(=O)(=O)C2CCCC2)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O4S/c27-22-7-5-18(13-23(22)28)15-29-25(34)16-32-17-30-24-8-6-19(14-21(24)26(32)35)31-9-11-33(12-10-31)38(36,37)20-3-1-2-4-20/h5-8,13-14,17,20H,1-4,9-12,15-16H2,(H,29,34)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450534
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl)- 1,4-di...)
Show SMILES CN(Cc1ccc(Cl)c(c1)C#N)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCCN(CC1)C(C)=O
Show InChI InChI=1S/C26H27ClN6O3/c1-18(34)31-8-3-9-32(11-10-31)21-5-7-24-22(13-21)26(36)33(17-29-24)16-25(35)30(2)15-19-4-6-23(27)20(12-19)14-28/h4-7,12-13,17H,3,8-11,15-16H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450426
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3cc(Cl)c(Cl)cn3)c(=O)c2c1
Show InChI InChI=1S/C22H22Cl2N6O3/c1-14(31)28-4-6-29(7-5-28)16-2-3-20-17(9-16)22(33)30(13-27-20)12-21(32)26-10-15-8-18(23)19(24)11-25-15/h2-3,8-9,11,13H,4-7,10,12H2,1H3,(H,26,32)
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450567
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-2-methyl-4-oxoquinaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2nc(C)n(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H25Cl2N5O3/c1-15-28-22-6-4-18(30-9-7-29(8-10-30)16(2)32)12-19(22)24(34)31(15)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,33)
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450588
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C(C)(C)O
Show InChI InChI=1S/C27H30Cl2N4O4/c1-27(2,37)26(36)32-10-8-18(9-11-32)19-5-7-23-20(13-19)25(35)33(16-30-23)15-24(34)31(3)14-17-4-6-21(28)22(29)12-17/h4-7,12-13,16,18,37H,8-11,14-15H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450419
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(c3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C24H23ClF3N5O3/c1-15(34)31-6-8-32(9-7-31)17-3-5-21-18(11-17)23(36)33(14-30-21)13-22(35)29-12-16-2-4-20(25)19(10-16)24(26,27)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,29,35)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450580
PNG
(2-[6-(1-tert-Butoxycarbonyl-4- piperidyl)-4-oxoqui...)
Show SMILES CC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)NCc3cc(Cl)cc(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H24Cl2N4O3/c1-15(31)29-6-4-17(5-7-29)18-2-3-22-21(10-18)24(33)30(14-28-22)13-23(32)27-12-16-8-19(25)11-20(26)9-16/h2-3,8-11,14,17H,4-7,12-13H2,1H3,(H,27,32)
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n/an/a 25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450523
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-o...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC2CCOC2)CC1
Show InChI InChI=1S/C28H31ClN6O3/c1-32(15-20-2-3-22(14-30)25(29)12-20)27(36)17-35-19-31-26-5-4-23(13-24(26)28(35)37)34-9-7-33(8-10-34)16-21-6-11-38-18-21/h2-5,12-13,19,21H,6-11,15-18H2,1H3
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n/an/a 26n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450544
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-o...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCCN(CC2CCOC2)CC1
Show InChI InChI=1S/C29H33ClN6O3/c1-33(16-21-3-4-23(15-31)26(30)13-21)28(37)18-36-20-32-27-6-5-24(14-25(27)29(36)38)35-9-2-8-34(10-11-35)17-22-7-12-39-19-22/h3-6,13-14,20,22H,2,7-12,16-19H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450462
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4-dichloro- phen...)
Show SMILES NS(=O)(=O)CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C23H24Cl2N6O5S/c24-18-3-1-15(9-19(18)25)11-27-21(32)12-31-14-28-20-4-2-16(10-17(20)23(31)34)29-5-7-30(8-6-29)22(33)13-37(26,35)36/h1-4,9-10,14H,5-8,11-13H2,(H,27,32)(H2,26,35,36)
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n/an/a 26n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450584
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CO[C@@H](C)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H30Cl2N4O4/c1-17(37-3)26(35)32-10-8-19(9-11-32)20-5-7-24-21(13-20)27(36)33(16-30-24)15-25(34)31(2)14-18-4-6-22(28)23(29)12-18/h4-7,12-13,16-17,19H,8-11,14-15H2,1-3H3/t17-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450413
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(C#N)c(F)c3)c(=O)c2c1
Show InChI InChI=1S/C24H23FN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-17-2-3-18(12-26)21(25)10-17/h2-5,10-11,15H,6-9,13-14H2,1H3,(H,27,33)
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n/an/a 27n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450577
PNG
(2-[6-(1-Acetylpiperidin-4-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)NCc3cc(Cl)cc(c3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C25H24ClF3N4O3/c1-15(34)32-6-4-17(5-7-32)18-2-3-22-21(10-18)24(36)33(14-31-22)13-23(35)30-12-16-8-19(25(27,28)29)11-20(26)9-16/h2-3,8-11,14,17H,4-7,12-13H2,1H3,(H,30,35)
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n/an/a 28n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450599
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)c1cnco1
Show InChI InChI=1S/C27H25Cl2N5O4/c1-32(13-17-2-4-21(28)22(29)10-17)25(35)14-34-15-31-23-5-3-19(11-20(23)26(34)36)18-6-8-33(9-7-18)27(37)24-12-30-16-38-24/h2-5,10-12,15-16,18H,6-9,13-14H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450500
PNG
(Methyl 2-[4-[3-[2-[(3,4-dichlorophenyl)methylamino...)
Show SMILES COC(=O)CN1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H25Cl2N5O4/c1-35-23(33)14-29-6-8-30(9-7-29)17-3-5-21-18(11-17)24(34)31(15-28-21)13-22(32)27-12-16-2-4-19(25)20(26)10-16/h2-5,10-11,15H,6-9,12-14H2,1H3,(H,27,32)
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n/an/a 29n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450524
PNG
(N-[(4-Chloro-3-cyanophenyl)methyl]-N-methyl-2-[4-o...)
Show SMILES CN(Cc1ccc(Cl)c(c1)C#N)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC2CCOC2)CC1
Show InChI InChI=1S/C28H31ClN6O3/c1-32(15-20-2-4-25(29)22(12-20)14-30)27(36)17-35-19-31-26-5-3-23(13-24(26)28(35)37)34-9-7-33(8-10-34)16-21-6-11-38-18-21/h2-5,12-13,19,21H,6-11,15-18H2,1H3
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n/an/a 29n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450498
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C25H27Cl2N5O4S/c1-29(14-17-2-6-21(26)22(27)12-17)24(33)15-31-16-28-23-7-3-18(13-20(23)25(31)34)30-8-10-32(11-9-30)37(35,36)19-4-5-19/h2-3,6-7,12-13,16,19H,4-5,8-11,14-15H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450485
PNG
(US10676446, Example 83)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)NC2CC2)cc1Cl
Show InChI InChI=1S/C25H26Cl2N6O3/c26-20-5-1-16(11-21(20)27)13-28-23(34)14-33-15-29-22-6-4-18(12-19(22)24(33)35)31-7-9-32(10-8-31)25(36)30-17-2-3-17/h1,4-6,11-12,15,17H,2-3,7-10,13-14H2,(H,28,34)(H,30,36)
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n/an/a 30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450506
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Cn1cccc1CN1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H28Cl2N6O2/c1-32-8-2-3-21(32)16-33-9-11-34(12-10-33)20-5-7-25-22(14-20)27(37)35(18-31-25)17-26(36)30-15-19-4-6-23(28)24(29)13-19/h2-8,13-14,18H,9-12,15-17H2,1H3,(H,30,36)
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n/an/a 31n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450407
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(F)c3)c(=O)c2c1
Show InChI InChI=1S/C23H23ClFN5O3/c1-15(31)28-6-8-29(9-7-28)17-3-5-21-18(11-17)23(33)30(14-27-21)13-22(32)26-12-16-2-4-19(24)20(25)10-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,26,32)
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n/an/a 33n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450594
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1COCCO1
Show InChI InChI=1S/C28H30Cl2N4O5/c1-32(14-18-2-4-22(29)23(30)12-18)26(35)15-34-17-31-24-5-3-20(13-21(24)27(34)36)19-6-8-33(9-7-19)28(37)25-16-38-10-11-39-25/h2-5,12-13,17,19,25H,6-11,14-16H2,1H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450518
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CCN(CC)C(=O)CN1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H34Cl2N6O3/c1-4-34(5-2)27(38)17-33-10-12-35(13-11-33)21-7-9-25-22(15-21)28(39)36(19-31-25)18-26(37)32(3)16-20-6-8-23(29)24(30)14-20/h6-9,14-15,19H,4-5,10-13,16-18H2,1-3H3
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450519
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC(=O)N2CCOCC2)CC1
Show InChI InChI=1S/C28H32Cl2N6O4/c1-32(16-20-2-4-23(29)24(30)14-20)26(37)18-36-19-31-25-5-3-21(15-22(25)28(36)39)34-8-6-33(7-9-34)17-27(38)35-10-12-40-13-11-35/h2-5,14-15,19H,6-13,16-18H2,1H3
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450528
PNG
(2-[6-(4-Acetyl-1,4-diazepan-1-yl)-4-oxoquinazolin-...)
Show SMILES CC(=O)N1CCCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H25Cl2N5O3/c1-16(32)29-7-2-8-30(10-9-29)18-4-6-22-19(12-18)24(34)31(15-28-22)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3-6,11-12,15H,2,7-10,13-14H2,1H3,(H,27,33)
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450585
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CC(C)[C@@H](O)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H32Cl2N4O4/c1-17(2)26(36)28(38)33-10-8-19(9-11-33)20-5-7-24-21(13-20)27(37)34(16-31-24)15-25(35)32(3)14-18-4-6-22(29)23(30)12-18/h4-7,12-13,16-17,19,26,36H,8-11,14-15H2,1-3H3/t26-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450517
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CC(C)NC(=O)CN1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H32Cl2N6O3/c1-18(2)31-25(36)15-33-8-10-34(11-9-33)20-5-7-24-21(13-20)27(38)35(17-30-24)16-26(37)32(3)14-19-4-6-22(28)23(29)12-19/h4-7,12-13,17-18H,8-11,14-16H2,1-3H3,(H,31,36)
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450497
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)S(=O)(=O)C2CCCCC2)cc1Cl
Show InChI InChI=1S/C27H31Cl2N5O4S/c28-23-8-6-19(14-24(23)29)16-30-26(35)17-33-18-31-25-9-7-20(15-22(25)27(33)36)32-10-12-34(13-11-32)39(37,38)21-4-2-1-3-5-21/h6-9,14-15,18,21H,1-5,10-13,16-17H2,(H,30,35)
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450569
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES COCCC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H29Cl2N5O4/c1-17(34)31-8-10-32(11-9-31)19-4-6-24-20(14-19)26(36)33(16-29-24)15-25(35)30-23(7-12-37-2)18-3-5-21(27)22(28)13-18/h3-6,13-14,16,23H,7-12,15H2,1-2H3,(H,30,35)
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n/an/a 36n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450593
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C(O)CO
Show InChI InChI=1S/C26H28Cl2N4O5/c1-30(12-16-2-4-20(27)21(28)10-16)24(35)13-32-15-29-22-5-3-18(11-19(22)25(32)36)17-6-8-31(9-7-17)26(37)23(34)14-33/h2-5,10-11,15,17,23,33-34H,6-9,12-14H2,1H3
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n/an/a 36n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450432
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CN(Cc1ccc(C#N)c(F)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H25FN6O3/c1-17(33)30-7-9-31(10-8-30)20-5-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-4-19(13-27)22(26)11-18/h3-6,11-12,16H,7-10,14-15H2,1-2H3
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450443
PNG
(3-[[2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-...)
Show SMILES CNC(=O)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H30Cl2N6O4/c1-18(36)32-9-11-33(12-10-32)20-4-6-24-21(14-20)27(39)35(17-31-24)16-26(38)34(8-7-25(37)30-2)15-19-3-5-22(28)23(29)13-19/h3-6,13-14,17H,7-12,15-16H2,1-2H3,(H,30,37)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450565
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(C(=O)N(C)Cc1ccc(Cl)c(Cl)c1)n1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H27Cl2N5O3/c1-16(24(34)29(3)14-18-4-6-21(26)22(27)12-18)32-15-28-23-7-5-19(13-20(23)25(32)35)31-10-8-30(9-11-31)17(2)33/h4-7,12-13,15-16H,8-11,14H2,1-3H3
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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450483
PNG
(4-[3-[2-[(3,4-Dichlorophenyl)methylamino]-2-oxoeth...)
Show SMILES CC(C)NC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H28Cl2N6O3/c1-16(2)30-25(36)32-9-7-31(8-10-32)18-4-6-22-19(12-18)24(35)33(15-29-22)14-23(34)28-13-17-3-5-20(26)21(27)11-17/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,28,34)(H,30,36)
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n/an/a 43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450578
PNG
(2-[6-(1-tert-Butoxycarbonyl-4- piperidyl)-4-oxoqui...)
Show SMILES CC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)NCc3ccc(F)c(c3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C25H24F4N4O3/c1-15(34)32-8-6-17(7-9-32)18-3-5-22-19(11-18)24(36)33(14-31-22)13-23(35)30-12-16-2-4-21(26)20(10-16)25(27,28)29/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,30,35)
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450505
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC3CCOCC3)CC2)cc1Cl
Show InChI InChI=1S/C27H31Cl2N5O3/c28-23-3-1-20(13-24(23)29)15-30-26(35)17-34-18-31-25-4-2-21(14-22(25)27(34)36)33-9-7-32(8-10-33)16-19-5-11-37-12-6-19/h1-4,13-14,18-19H,5-12,15-17H2,(H,30,35)
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450592
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1(O)CCC1
Show InChI InChI=1S/C28H30Cl2N4O4/c1-32(15-18-3-5-22(29)23(30)13-18)25(35)16-34-17-31-24-6-4-20(14-21(24)26(34)36)19-7-11-33(12-8-19)27(37)28(38)9-2-10-28/h3-6,13-14,17,19,38H,2,7-12,15-16H2,1H3
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n/an/a 46n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450559
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-o...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC2CCOC2)CC1
Show InChI InChI=1S/C29H32ClN5O3/c1-33(15-20-2-3-24(14-31)26(30)12-20)28(36)17-35-19-32-27-5-4-23(13-25(27)29(35)37)22-6-9-34(10-7-22)16-21-8-11-38-18-21/h2-5,12-13,19,21-22H,6-11,15-18H2,1H3
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n/an/a 46n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450556
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1CC(F)(F)C1
Show InChI InChI=1S/C29H28ClF2N5O3/c1-35(15-18-2-3-21(14-33)24(30)10-18)26(38)16-37-17-34-25-5-4-20(11-23(25)28(37)40)19-6-8-36(9-7-19)27(39)22-12-29(31,32)13-22/h2-5,10-11,17,19,22H,6-9,12-13,15-16H2,1H3
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n/an/a 47n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450439
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3noc(n3)-c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C25H24ClN7O4/c1-16(34)31-8-10-32(11-9-31)19-6-7-21-20(12-19)25(36)33(15-28-21)14-23(35)27-13-22-29-24(37-30-22)17-2-4-18(26)5-3-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,27,35)
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n/an/a 51n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450409
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(F)c(OC(F)(F)F)c3)c(=O)c2c1
Show InChI InChI=1S/C24H23F4N5O4/c1-15(34)31-6-8-32(9-7-31)17-3-5-20-18(11-17)23(36)33(14-30-20)13-22(35)29-12-16-2-4-19(25)21(10-16)37-24(26,27)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,29,35)
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n/an/a 51n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450403
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3)[N+]([O-])=O)c(=O)c2c1
Show InChI InChI=1S/C23H24N6O5/c1-16(30)26-8-10-27(11-9-26)19-6-7-21-20(12-19)23(32)28(15-25-21)14-22(31)24-13-17-2-4-18(5-3-17)29(33)34/h2-7,12,15H,8-11,13-14H2,1H3,(H,24,31)
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n/an/a 52n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450391
PNG
((3R)-3-[[2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinaz...)
Show SMILES CNC(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H29N7O6/c1-17(34)30-9-11-31(12-10-30)20-7-8-22-21(13-20)26(37)32(16-28-22)15-25(36)29-23(14-24(35)27-2)18-3-5-19(6-4-18)33(38)39/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,27,35)(H,29,36)
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n/an/a 54n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450515
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CN(C)C(=O)CN1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H30Cl2N6O3/c1-30(2)24(35)15-32-8-10-33(11-9-32)19-5-7-23-20(13-19)26(37)34(17-29-23)16-25(36)31(3)14-18-4-6-21(27)22(28)12-18/h4-7,12-13,17H,8-11,14-16H2,1-3H3
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n/an/a 55n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450512
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES COCCN1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H29Cl2N5O3/c1-29(15-18-3-5-21(26)22(27)13-18)24(33)16-32-17-28-23-6-4-19(14-20(23)25(32)34)31-9-7-30(8-10-31)11-12-35-2/h3-6,13-14,17H,7-12,15-16H2,1-2H3
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n/an/a 59n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450558
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1COC1
Show InChI InChI=1S/C28H28ClN5O4/c1-32(13-18-2-3-21(12-30)24(29)10-18)26(35)14-34-17-31-25-5-4-20(11-23(25)28(34)37)19-6-8-33(9-7-19)27(36)22-15-38-16-22/h2-5,10-11,17,19,22H,6-9,13-16H2,1H3
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n/an/a 60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450492
PNG
(US10676446, Example 85)
Show SMILES COCCNC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H28Cl2N6O4/c1-37-11-6-28-25(36)32-9-7-31(8-10-32)18-3-5-22-19(13-18)24(35)33(16-30-22)15-23(34)29-14-17-2-4-20(26)21(27)12-17/h2-5,12-13,16H,6-11,14-15H2,1H3,(H,28,36)(H,29,34)
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n/an/a 61n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450508
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(Cc3cnc[nH]3)CC2)cc1Cl
Show InChI InChI=1S/C25H25Cl2N7O2/c26-21-3-1-17(9-22(21)27)11-29-24(35)14-34-16-31-23-4-2-19(10-20(23)25(34)36)33-7-5-32(6-8-33)13-18-12-28-15-30-18/h1-4,9-10,12,15-16H,5-8,11,13-14H2,(H,28,30)(H,29,35)
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n/an/a 64n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450511
PNG
(2-[6-[4-(Cyclopropylmethyl)piperazin-1-yl]-4-oxoqu...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C26H29Cl2N5O2/c1-30(14-19-4-6-22(27)23(28)12-19)25(34)16-33-17-29-24-7-5-20(13-21(24)26(33)35)32-10-8-31(9-11-32)15-18-2-3-18/h4-7,12-13,17-18H,2-3,8-11,14-16H2,1H3
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n/an/a 64n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450537
PNG
(2-[6-[1-(9H- Fluoren-9- ylmethoxycarbonyl)- 4-pipe...)
Show SMILES CC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C25H25F3N4O3/c1-16(33)31-10-8-18(9-11-31)19-4-7-22-21(12-19)24(35)32(15-30-22)14-23(34)29-13-17-2-5-20(6-3-17)25(26,27)28/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,29,34)
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n/an/a 67n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450501
PNG
(N-[(3,4-Dichlorophenyl)methyl]-2-[6-[4-(2-hydroxye...)
Show SMILES OCCN1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C23H25Cl2N5O3/c24-19-3-1-16(11-20(19)25)13-26-22(32)14-30-15-27-21-4-2-17(12-18(21)23(30)33)29-7-5-28(6-8-29)9-10-31/h1-4,11-12,15,31H,5-10,13-14H2,(H,26,32)
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n/an/a 67n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450514
PNG
(N-[(3,4-Dichlorophenyl)methyl]-N-methyl-2-[6-[4-[2...)
Show SMILES CNC(=O)CN1CCN(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H28Cl2N6O3/c1-28-23(34)14-31-7-9-32(10-8-31)18-4-6-22-19(12-18)25(36)33(16-29-22)15-24(35)30(2)13-17-3-5-20(26)21(27)11-17/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H,28,34)
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n/an/a 67n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450502
PNG
(9H-Fluoren-9- ylmethyl 4-[3- [2-[(3,4- dichlorophe...)
Show SMILES OCC(O)CN1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H27Cl2N5O4/c25-20-3-1-16(9-21(20)26)11-27-23(34)13-31-15-28-22-4-2-17(10-19(22)24(31)35)30-7-5-29(6-8-30)12-18(33)14-32/h1-4,9-10,15,18,32-33H,5-8,11-14H2,(H,27,34)
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n/an/a 68n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450447
PNG
(N-[(3,4-Dichlorophenyl)methyl]-2-[6-[4-(3-methylbu...)
Show SMILES CC(C)CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H29Cl2N5O3/c1-17(2)11-25(35)32-9-7-31(8-10-32)19-4-6-23-20(13-19)26(36)33(16-30-23)15-24(34)29-14-18-3-5-21(27)22(28)12-18/h3-6,12-13,16-17H,7-11,14-15H2,1-2H3,(H,29,34)
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n/an/a 70n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450520
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC(=O)Nc2ccccc2)CC1
Show InChI InChI=1S/C30H30Cl2N6O3/c1-35(17-21-7-9-25(31)26(32)15-21)29(40)19-38-20-33-27-10-8-23(16-24(27)30(38)41)37-13-11-36(12-14-37)18-28(39)34-22-5-3-2-4-6-22/h2-10,15-16,20H,11-14,17-19H2,1H3,(H,34,39)
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n/an/a 71n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450420
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3cccc(C#N)c3C)c(=O)c2c1
Show InChI InChI=1S/C25H26N6O3/c1-17-19(13-26)4-3-5-20(17)14-27-24(33)15-31-16-28-23-7-6-21(12-22(23)25(31)34)30-10-8-29(9-11-30)18(2)32/h3-7,12,16H,8-11,14-15H2,1-2H3,(H,27,33)
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n/an/a 71n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450440
PNG
(3-[[2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-...)
Show SMILES CNC(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H28Cl2N6O4/c1-16(35)32-7-9-33(10-8-32)18-4-6-22-19(12-18)26(38)34(15-30-22)14-25(37)31-23(13-24(36)29-2)17-3-5-20(27)21(28)11-17/h3-6,11-12,15,23H,7-10,13-14H2,1-2H3,(H,29,36)(H,31,37)
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n/an/a 72n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450406
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)cc3Cl)c(=O)c2c1
Show InChI InChI=1S/C23H23Cl2N5O3/c1-15(31)28-6-8-29(9-7-28)18-4-5-21-19(11-18)23(33)30(14-27-21)13-22(32)26-12-16-2-3-17(24)10-20(16)25/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,26,32)
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n/an/a 72n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450422
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3cccc(c3)[N+]([O-])=O)c(=O)c2c1
Show InChI InChI=1S/C23H24N6O5/c1-16(30)26-7-9-27(10-8-26)18-5-6-21-20(12-18)23(32)28(15-25-21)14-22(31)24-13-17-3-2-4-19(11-17)29(33)34/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,24,31)
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n/an/a 73n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450482
PNG
(9H-Fluoren-9-ylmethyl 4-[3-[2-[(3,4- dichloropheny...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1CN(C1)C(C)=O
Show InChI InChI=1S/C28H30Cl2N6O4/c1-18(37)35-14-20(15-35)27(39)34-9-7-33(8-10-34)21-4-6-25-22(12-21)28(40)36(17-31-25)16-26(38)32(2)13-19-3-5-23(29)24(30)11-19/h3-6,11-12,17,20H,7-10,13-16H2,1-2H3
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n/an/a 73n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450494
PNG
(US10676446, Example 87)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)Nc2cccnc2)cc1Cl
Show InChI InChI=1S/C27H25Cl2N7O3/c28-22-5-3-18(12-23(22)29)14-31-25(37)16-36-17-32-24-6-4-20(13-21(24)26(36)38)34-8-10-35(11-9-34)27(39)33-19-2-1-7-30-15-19/h1-7,12-13,15,17H,8-11,14,16H2,(H,31,37)(H,33,39)
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n/an/a 76n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450561
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-(...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H26ClN5O4S/c1-29(14-17-3-4-20(13-27)22(26)11-17)24(32)15-30-16-28-23-6-5-19(12-21(23)25(30)33)18-7-9-31(10-8-18)36(2,34)35/h3-6,11-12,16,18H,7-10,14-15H2,1-2H3
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n/an/a 82n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450389
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NC(CC(=O)Nc3ccccc3)c3ccc(cc3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C32H31F3N6O4/c1-21(42)39-13-15-40(16-14-39)25-11-12-27-26(17-25)31(45)41(20-36-27)19-30(44)38-28(18-29(43)37-24-5-3-2-4-6-24)22-7-9-23(10-8-22)32(33,34)35/h2-12,17,20,28H,13-16,18-19H2,1H3,(H,37,43)(H,38,44)
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n/an/a 84n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450600
PNG
(2-[6-(1-Acetyl-4-hydroxypiperidin-4-yl)-4-oxoquina...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1(O)CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H26Cl2N4O4/c1-16(32)30-9-7-25(35,8-10-30)18-4-6-22-19(12-18)24(34)31(15-28-22)14-23(33)29(2)13-17-3-5-20(26)21(27)11-17/h3-6,11-12,15,35H,7-10,13-14H2,1-2H3
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n/an/a 86n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450560
PNG
(N-[(4-Chloro-3-cyanophenyl)methyl]-N-methyl-2-[4-o...)
Show SMILES CN(Cc1ccc(Cl)c(c1)C#N)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC2CCOC2)CC1
Show InChI InChI=1S/C29H32ClN5O3/c1-33(15-20-2-4-26(30)24(12-20)14-31)28(36)17-35-19-32-27-5-3-23(13-25(27)29(35)37)22-6-9-34(10-7-22)16-21-8-11-38-18-21/h2-5,12-13,19,21-22H,6-11,15-18H2,1H3
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n/an/a 86n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450495
PNG
(N-[(3,4-Dichlorophenyl)methyl]-2-[6-(4-methylsulfo...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C22H23Cl2N5O4S/c1-34(32,33)29-8-6-27(7-9-29)16-3-5-20-17(11-16)22(31)28(14-26-20)13-21(30)25-12-15-2-4-18(23)19(24)10-15/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,30)
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n/an/a 88n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450417
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES COc1cc(ccc1CNC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)C#N
Show InChI InChI=1S/C25H26N6O4/c1-17(32)29-7-9-30(10-8-29)20-5-6-22-21(12-20)25(34)31(16-28-22)15-24(33)27-14-19-4-3-18(13-26)11-23(19)35-2/h3-6,11-12,16H,7-10,14-15H2,1-2H3,(H,27,33)
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n/an/a 89n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450405
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C23H23Cl2N5O3/c1-15(31)28-6-8-29(9-7-28)17-3-5-21-18(11-17)23(33)30(14-27-21)13-22(32)26-12-16-2-4-19(24)20(25)10-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,26,32)
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n/an/a 91n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450566
PNG
(1-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(c(=O)c2c1)C1(CC1)C(=O)NCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H25Cl2N5O3/c1-16(33)30-8-10-31(11-9-30)18-3-5-22-19(13-18)23(34)32(15-29-22)25(6-7-25)24(35)28-14-17-2-4-20(26)21(27)12-17/h2-5,12-13,15H,6-11,14H2,1H3,(H,28,35)
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n/an/a 91n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450392
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C23H24ClN5O3/c1-16(30)27-8-10-28(11-9-27)19-6-7-21-20(12-19)23(32)29(15-26-21)14-22(31)25-13-17-2-4-18(24)5-3-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,31)
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n/an/a 96n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450545
PNG
(N-[(4-Chloro-3-cyanophenyl)methyl]-N-methyl-2-[4-o...)
Show SMILES CN(Cc1ccc(Cl)c(c1)C#N)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCCN(CC2CCOC2)CC1
Show InChI InChI=1S/C29H33ClN6O3/c1-33(16-21-3-5-26(30)23(13-21)15-31)28(37)18-36-20-32-27-6-4-24(14-25(27)29(36)38)35-9-2-8-34(10-11-35)17-22-7-12-39-19-22/h3-6,13-14,20,22H,2,7-12,16-19H2,1H3
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n/an/a 111n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450428
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H26ClN5O3/c1-17(31)28-9-11-29(12-10-28)20-7-8-22-21(13-20)24(33)30(16-26-22)15-23(32)27(2)14-18-3-5-19(25)6-4-18/h3-8,13,16H,9-12,14-15H2,1-2H3
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n/an/a 112n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450393
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)nc3)c(=O)c2c1
Show InChI InChI=1S/C22H23ClN6O3/c1-15(30)27-6-8-28(9-7-27)17-3-4-19-18(10-17)22(32)29(14-26-19)13-21(31)25-12-16-2-5-20(23)24-11-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,31)
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n/an/a 119n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450387
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CN(C)C(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H31F3N6O4/c1-18(38)35-10-12-36(13-11-35)21-8-9-23-22(14-21)27(41)37(17-32-23)16-25(39)33-24(15-26(40)34(2)3)19-4-6-20(7-5-19)28(29,30)31/h4-9,14,17,24H,10-13,15-16H2,1-3H3,(H,33,39)
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n/an/a 121n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450601
PNG
(2-[6-(1-Acetyl-4-hydroxypiperidin-4-yl)-4-oxoquina...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1(O)CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H26ClN5O4/c1-17(33)31-9-7-26(36,8-10-31)20-5-6-23-21(12-20)25(35)32(16-29-23)15-24(34)30(2)14-18-3-4-19(13-28)22(27)11-18/h3-6,11-12,16,36H,7-10,14-15H2,1-2H3
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n/an/a 125n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450401
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3)C#N)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-17(31)28-8-10-29(11-9-28)20-6-7-22-21(12-20)24(33)30(16-27-22)15-23(32)26-14-19-4-2-18(13-25)3-5-19/h2-7,12,16H,8-11,14-15H2,1H3,(H,26,32)
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n/an/a 130n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450513
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC2COC2)CC1
Show InChI InChI=1S/C26H29Cl2N5O3/c1-30(12-18-2-4-22(27)23(28)10-18)25(34)14-33-17-29-24-5-3-20(11-21(24)26(33)35)32-8-6-31(7-9-32)13-19-15-36-16-19/h2-5,10-11,17,19H,6-9,12-16H2,1H3
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n/an/a 132n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450493
PNG
(US10676446, Example 86)
Show SMILES Cc1noc(C)c1NC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H27Cl2N7O4/c1-16-25(17(2)40-33-16)32-27(39)35-9-7-34(8-10-35)19-4-6-23-20(12-19)26(38)36(15-31-23)14-24(37)30-13-18-3-5-21(28)22(29)11-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,30,37)(H,32,39)
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n/an/a 133n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450399
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C24H24F3N5O3/c1-16(33)30-8-10-31(11-9-30)19-6-7-21-20(12-19)23(35)32(15-29-21)14-22(34)28-13-17-2-4-18(5-3-17)24(25,26)27/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,34)
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n/an/a 137n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450415
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3F)C#N)c(=O)c2c1
Show InChI InChI=1S/C24H23FN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-18-3-2-17(12-26)10-21(18)25/h2-5,10-11,15H,6-9,13-14H2,1H3,(H,27,33)
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n/an/a 139n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450427
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(C)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H26ClN5O3/c1-16-3-4-18(11-21(16)25)13-26-23(32)14-30-15-27-22-6-5-19(12-20(22)24(30)33)29-9-7-28(8-10-29)17(2)31/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,26,32)
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n/an/a 140n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450563
PNG
(2-[6-[2-Acetyl-2-azabicyclo[2.2.1]heptan-5-yl]-4-o...)
Show SMILES CC(=O)N1CC2CC1CC2c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H24Cl2N4O3/c1-14(32)31-11-17-7-18(31)9-19(17)16-3-5-23-20(8-16)25(34)30(13-29-23)12-24(33)28-10-15-2-4-21(26)22(27)6-15/h2-6,8,13,17-19H,7,9-12H2,1H3,(H,28,33)
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n/an/a 140n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450394
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)cn3)c(=O)c2c1
Show InChI InChI=1S/C22H23ClN6O3/c1-15(30)27-6-8-28(9-7-27)18-4-5-20-19(10-18)22(32)29(14-26-20)13-21(31)25-12-17-3-2-16(23)11-24-17/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,31)
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n/an/a 148n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450571
PNG
(N-[(3-Chloro-4-cyanophenyl)methyl]-2-[6-[1-(3-cyan...)
Show SMILES CN(Cc1ccc(C#N)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)CCC#N
Show InChI InChI=1S/C28H27ClN6O3/c1-33(16-19-4-5-22(15-31)24(29)13-19)27(37)17-35-18-32-25-7-6-21(14-23(25)28(35)38)20-8-11-34(12-9-20)26(36)3-2-10-30/h4-7,13-14,18,20H,2-3,8-9,11-12,16-17H2,1H3
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n/an/a 153n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450595
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)C1CCN(CC1)C(=O)C1(O)CC1
Show InChI InChI=1S/C27H28Cl2N4O4/c1-31(14-17-2-4-21(28)22(29)12-17)24(34)15-33-16-30-23-5-3-19(13-20(23)25(33)35)18-6-10-32(11-7-18)26(36)27(37)8-9-27/h2-5,12-13,16,18,37H,6-11,14-15H2,1H3
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n/an/a 156n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450576
PNG
(Methyl 4-[3-[2-[(3-chloro-4-cyanophenyl)methyl-met...)
Show SMILES COC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H26ClN5O4/c1-30(14-17-3-4-20(13-28)22(27)11-17)24(33)15-32-16-29-23-6-5-19(12-21(23)25(32)34)18-7-9-31(10-8-18)26(35)36-2/h3-6,11-12,16,18H,7-10,14-15H2,1-2H3
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n/an/a 158n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450386
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CNC(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H29F3N6O4/c1-17(37)34-9-11-35(12-10-34)20-7-8-22-21(13-20)26(40)36(16-32-22)15-25(39)33-23(14-24(38)31-2)18-3-5-19(6-4-18)27(28,29)30/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,31,38)(H,33,39)
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n/an/a 170n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450414
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3Cl)C#N)c(=O)c2c1
Show InChI InChI=1S/C24H23ClN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-18-3-2-17(12-26)10-21(18)25/h2-5,10-11,15H,6-9,13-14H2,1H3,(H,27,33)
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n/an/a 175n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450437
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C24H25Cl2N5O3/c1-16(32)29-8-10-30(11-9-29)18-3-5-22-19(13-18)24(34)31(15-28-22)14-23(33)27-7-6-17-2-4-20(25)21(26)12-17/h2-5,12-13,15H,6-11,14H2,1H3,(H,27,33)
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n/an/a 179n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450568
PNG
(2-[6-(4-Acetylpiperazin-1-yl)-2,4-dioxo-1H-quinazo...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2[nH]c(=O)n(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C23H23Cl2N5O4/c1-14(31)28-6-8-29(9-7-28)16-3-5-20-17(11-16)22(33)30(23(34)27-20)13-21(32)26-12-15-2-4-18(24)19(25)10-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,32)(H,27,34)
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n/an/a 180n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450434
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CN(Cc1cc(Cl)nc(Cl)c1)C(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C23H24Cl2N6O3/c1-15(32)29-5-7-30(8-6-29)17-3-4-19-18(11-17)23(34)31(14-26-19)13-22(33)28(2)12-16-9-20(24)27-21(25)10-16/h3-4,9-11,14H,5-8,12-13H2,1-2H3
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n/an/a 184n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450457
PNG
(9H-Fluoren-9-ylmethyl 4-[3- [2-[(3,4-dichloropheny...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(CC2)C(=O)C2CCOCC2)cc1Cl
Show InChI InChI=1S/C27H29Cl2N5O4/c28-22-3-1-18(13-23(22)29)15-30-25(35)16-34-17-31-24-4-2-20(14-21(24)27(34)37)32-7-9-33(10-8-32)26(36)19-5-11-38-12-6-19/h1-4,13-14,17,19H,5-12,15-16H2,(H,30,35)
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n/an/a 190n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450509
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES OC(=O)c1occc1CN1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H25Cl2N5O5/c28-21-3-1-17(11-22(21)29)13-30-24(35)15-34-16-31-23-4-2-19(12-20(23)26(34)36)33-8-6-32(7-9-33)14-18-5-10-39-25(18)27(37)38/h1-5,10-12,16H,6-9,13-15H2,(H,30,35)(H,37,38)
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n/an/a 195n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450385
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NC(CC(=O)Nc3ccccc3)c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C31H31ClN6O4/c1-21(39)36-13-15-37(16-14-36)25-11-12-27-26(17-25)31(42)38(20-33-27)19-30(41)35-28(22-7-9-23(32)10-8-22)18-29(40)34-24-5-3-2-4-6-24/h2-12,17,20,28H,13-16,18-19H2,1H3,(H,34,40)(H,35,41)
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n/an/a 198n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450522
PNG
(N-[(2-Chloro-4-cyanophenyl)methyl]-2-[6-[4-(oxetan...)
Show SMILES Clc1cc(ccc1CNC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(=O)C1COC1)C#N
Show InChI InChI=1S/C26H25ClN6O4/c27-22-9-17(11-28)1-2-18(22)12-29-24(34)13-33-16-30-23-4-3-20(10-21(23)26(33)36)31-5-7-32(8-6-31)25(35)19-14-37-15-19/h1-4,9-10,16,19H,5-8,12-15H2,(H,29,34)
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n/an/a 202n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450507
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Clc1ccc(CNC(=O)Cn2cnc3ccc(cc3c2=O)N2CCN(Cc3ncc[nH]3)CC2)cc1Cl
Show InChI InChI=1S/C25H25Cl2N7O2/c26-20-3-1-17(11-21(20)27)13-30-24(35)15-34-16-31-22-4-2-18(12-19(22)25(34)36)33-9-7-32(8-10-33)14-23-28-5-6-29-23/h1-6,11-12,16H,7-10,13-15H2,(H,28,29)(H,30,35)
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n/an/a 204n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450398
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(nc3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C23H23F3N6O3/c1-15(33)30-6-8-31(9-7-30)17-3-4-19-18(10-17)22(35)32(14-29-19)13-21(34)28-12-16-2-5-20(27-11-16)23(24,25)26/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,28,34)
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n/an/a 207n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450418
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3OCC(F)(F)F)C#N)c(=O)c2c1
Show InChI InChI=1S/C26H25F3N6O4/c1-17(36)33-6-8-34(9-7-33)20-4-5-22-21(11-20)25(38)35(16-32-22)14-24(37)31-13-19-3-2-18(12-30)10-23(19)39-15-26(27,28)29/h2-5,10-11,16H,6-9,13-15H2,1H3,(H,31,37)
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n/an/a 245n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450383
PNG
((3R)-3-[[2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinaz...)
Show SMILES CNC(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H29ClN6O4/c1-17(34)31-9-11-32(12-10-31)20-7-8-22-21(13-20)26(37)33(16-29-22)15-25(36)30-23(14-24(35)28-2)18-3-5-19(27)6-4-18/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,28,35)(H,30,36)
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n/an/a 269n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450390
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NC(CC(=O)NCc3ccccc3)c3ccc(cc3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C33H33F3N6O4/c1-22(43)40-13-15-41(16-14-40)26-11-12-28-27(17-26)32(46)42(21-38-28)20-31(45)39-29(24-7-9-25(10-8-24)33(34,35)36)18-30(44)37-19-23-5-3-2-4-6-23/h2-12,17,21,29H,13-16,18-20H2,1H3,(H,37,44)(H,39,45)
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n/an/a 279n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450510
PNG
(9H-Fluoren-9- ylmethyl 4-[3-[2- [(3,4- dichlorophe...)
Show SMILES Cc1nc(C)c(CN2CCN(CC2)c2ccc3ncn(CC(=O)NCc4ccc(Cl)c(Cl)c4)c(=O)c3c2)o1
Show InChI InChI=1S/C27H28Cl2N6O3/c1-17-25(38-18(2)32-17)14-33-7-9-34(10-8-33)20-4-6-24-21(12-20)27(37)35(16-31-24)15-26(36)30-13-19-3-5-22(28)23(29)11-19/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H,30,36)
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n/an/a 288n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450461
PNG
(2-[6-[4-(3-Aminooxetane-3-carbonyl)piperazin-1-yl]...)
Show SMILES NC1(COC1)C(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C25H26Cl2N6O4/c26-19-3-1-16(9-20(19)27)11-29-22(34)12-33-15-30-21-4-2-17(10-18(21)23(33)35)31-5-7-32(8-6-31)24(36)25(28)13-37-14-25/h1-4,9-10,15H,5-8,11-14,28H2,(H,29,34)
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n/an/a 318n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450416
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3c(F)cc(cc3F)C#N)c(=O)c2c1
Show InChI InChI=1S/C24H22F2N6O3/c1-15(33)30-4-6-31(7-5-30)17-2-3-22-18(10-17)24(35)32(14-29-22)13-23(34)28-12-19-20(25)8-16(11-27)9-21(19)26/h2-3,8-10,14H,4-7,12-13H2,1H3,(H,28,34)
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n/an/a 331n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450412
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N[C@H](CC(N)=O)c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C25H27ClN6O4/c1-16(33)30-8-10-31(11-9-30)19-6-7-21-20(12-19)25(36)32(15-28-21)14-24(35)29-22(13-23(27)34)17-2-4-18(26)5-3-17/h2-7,12,15,22H,8-11,13-14H2,1H3,(H2,27,34)(H,29,35)/t22-/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450435
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N3CCCC3c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C26H28ClN5O3/c1-18(33)29-11-13-30(14-12-29)21-8-9-23-22(15-21)26(35)31(17-28-23)16-25(34)32-10-2-3-24(32)19-4-6-20(27)7-5-19/h4-9,15,17,24H,2-3,10-14,16H2,1H3
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n/an/a 341n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450421
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccnc(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C22H23ClN6O3/c1-15(30)27-6-8-28(9-7-27)17-2-3-19-18(11-17)22(32)29(14-26-19)13-21(31)25-12-16-4-5-24-20(23)10-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,31)
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n/an/a 346n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450384
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CN(C)C(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C27H31ClN6O4/c1-18(35)32-10-12-33(13-11-32)21-8-9-23-22(14-21)27(38)34(17-29-23)16-25(36)30-24(15-26(37)31(2)3)19-4-6-20(28)7-5-19/h4-9,14,17,24H,10-13,15-16H2,1-3H3,(H,30,36)
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n/an/a 360n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450397
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc4OCOc4c3)c(=O)c2c1
Show InChI InChI=1S/C24H25N5O5/c1-16(30)27-6-8-28(9-7-27)18-3-4-20-19(11-18)24(32)29(14-26-20)13-23(31)25-12-17-2-5-21-22(10-17)34-15-33-21/h2-5,10-11,14H,6-9,12-13,15H2,1H3,(H,25,31)
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n/an/a 415n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450438
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3cc(no3)-c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C26H25ClN6O4/c1-17(34)31-8-10-32(11-9-31)20-6-7-23-22(12-20)26(36)33(16-29-23)15-25(35)28-14-21-13-24(30-37-21)18-2-4-19(27)5-3-18/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,28,35)
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n/an/a 456n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450395
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H26ClN5O3/c1-16(18-3-5-19(25)6-4-18)27-23(32)14-30-15-26-22-8-7-20(13-21(22)24(30)33)29-11-9-28(10-12-29)17(2)31/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,32)
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n/an/a 478n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450572
PNG
(N-[(3-Chloro-4- cyanophenyl)methyl]-N- methyl-2-(4...)
Show SMILES C[C@@H](O)C(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C27H28ClN5O4/c1-17(34)26(36)32-9-7-19(8-10-32)20-5-6-24-22(12-20)27(37)33(16-30-24)15-25(35)31(2)14-18-3-4-21(13-29)23(28)11-18/h3-6,11-12,16-17,19,34H,7-10,14-15H2,1-2H3/t17-/m1/s1
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n/an/a 561n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450582
PNG
(N-[(3,4- Dichlorophenyl)methyl]-N- methyl-2-(4-oxo...)
Show SMILES COCCOCC(=O)N1CCC(CC1)c1ccc2ncn(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C28H32Cl2N4O5/c1-32(15-19-3-5-23(29)24(30)13-19)26(35)16-34-18-31-25-6-4-21(14-22(25)28(34)37)20-7-9-33(10-8-20)27(36)17-39-12-11-38-2/h3-6,13-14,18,20H,7-12,15-17H2,1-2H3
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n/an/a 627n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450529
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl)- 1,4-di...)
Show SMILES CC(=O)N1CCCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(cc3)C(F)(F)F)c(=O)c2c1
Show InChI InChI=1S/C25H26F3N5O3/c1-17(34)31-9-2-10-32(12-11-31)20-7-8-22-21(13-20)24(36)33(16-30-22)15-23(35)29-14-18-3-5-19(6-4-18)25(26,27)28/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,29,35)
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n/an/a 649n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450442
PNG
(3-[[2-[6-(4-Acetylpiperazin-1-yl)-4-oxoquinazolin-...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N(CCC(O)=O)Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
Show InChI InChI=1S/C26H27Cl2N5O5/c1-17(34)30-8-10-31(11-9-30)19-3-5-23-20(13-19)26(38)33(16-29-23)15-24(35)32(7-6-25(36)37)14-18-2-4-21(27)22(28)12-18/h2-5,12-13,16H,6-11,14-15H2,1H3,(H,36,37)
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n/an/a 831n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450388
PNG
((3R)-3-[[2-[6-(4- Acetylpiperazin-1- yl)-4-oxoquin...)
Show SMILES CC(C)CNC(=O)CC(NC(=O)Cn1cnc2ccc(cc2c1=O)N1CCN(CC1)C(C)=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H35F3N6O4/c1-19(2)16-34-27(41)15-26(21-4-6-22(7-5-21)30(31,32)33)36-28(42)17-39-18-35-25-9-8-23(14-24(25)29(39)43)38-12-10-37(11-13-38)20(3)40/h4-9,14,18-19,26H,10-13,15-17H2,1-3H3,(H,34,41)(H,36,42)
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n/an/a 979n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450396
PNG
(2-[6-(4- Acetylpiperazin-1- yl)-4- oxoquinazolin-3...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(F)cc3)c(=O)c2c1
Show InChI InChI=1S/C23H24FN5O3/c1-16(30)27-8-10-28(11-9-27)19-6-7-21-20(12-19)23(32)29(15-26-21)14-22(31)25-13-17-2-4-18(24)5-3-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,31)
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n/an/a 1.47E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450425
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)NCc3ccc(c(C)c3)S(C)(=O)=O)c(=O)c2c1
Show InChI InChI=1S/C25H29N5O5S/c1-17-12-19(4-7-23(17)36(3,34)35)14-26-24(32)15-30-16-27-22-6-5-20(13-21(22)25(30)33)29-10-8-28(9-11-29)18(2)31/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,26,32)
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n/an/a 1.56E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM450436
PNG
(2-[6-[4-(9H- Fluoren-9- ylmethoxycarbonyl) piperaz...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc2ncn(CC(=O)N3CCC[C@@H]3c3ccc(C)cc3)c(=O)c2c1
Show InChI InChI=1S/C27H31N5O3/c1-19-5-7-21(8-6-19)25-4-3-11-32(25)26(34)17-31-18-28-24-10-9-22(16-23(24)27(31)35)30-14-12-29(13-15-30)20(2)33/h5-10,16,18,25H,3-4,11-15,17H2,1-2H3/t25-/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10676446 (2020)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%