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Patent code US10093646

Compile Data Set for Download or QSAR

Found 308 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38042
PNG
(US10093646, Example 12)
Show SMILES NCC1(CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl)c1ccccc1
Show InChI InChI=1S/C24H20FN5OS2/c1-28-12-11-18-19(13-28)33-22-20(18)21(31)29(17-5-3-2-4-6-17)23-26-27-24(30(22)23)32-14-15-7-9-16(25)10-8-15/h2-10H,11-14H2,1H3
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US Patent
n/an/a 65n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38045
PNG
(US10093646, Example 13)
Show SMILES NC1C2CN(CC12)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C7H9N3O2S2/c1-5-8-7(10-9-5)13-6-2-3-14(11,12)4-6/h2-3,6H,4H2,1H3,(H,8,9,10)
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n/an/a 65n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38048
PNG
(US10093646, Example 14)
Show SMILES NC[C@H]1CCN(C1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H14BrN3O4/c1-2-24-17(23)10-9-19-11-5-3-4-6-12(11)20-15(10)21-16(22)13-7-8-14(18)25-13/h3-10H,2H2,1H3,(H,20,21,22)
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n/an/a 68n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38019
PNG
(US10093646, Compound 1)
Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)
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n/an/a 70n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38067
PNG
(US10093646, Example 15)
Show SMILES CCCC1(CN)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H12N2O2/c20-14-10-19-13-9-5-4-8-12(13)17(21)18-16(19)15(14)11-6-2-1-3-7-11/h1-10,20H,(H,18,21)
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n/an/a 75n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38027
PNG
(US10093646, Example 8)
Show SMILES CC1(CN)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C22H24N4O3S/c1-29-19-12-6-4-10-17(19)26-21(16-9-3-5-11-18(16)27)23-24-22(26)30-15-20(28)25-13-7-2-8-14-25/h3-6,9-12,27H,2,7-8,13-15H2,1H3
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n/an/a 76n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38073
PNG
(US10093646, Example 18)
Show SMILES NCC1(CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl)c1cnccn1
Show InChI InChI=1S/C18H16N2O/c1-3-8-15(9-4-1)18(19-14-17-12-7-13-21-17)20-16-10-5-2-6-11-16/h1-13H,14H2,(H,19,20)
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n/an/a 93n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM38069
PNG
(US10093646, Example 16)
Show SMILES C[C@@]1(N)CCN(C[C@H]1O)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl.C[C@]1(N)CCN(C[C@@H]1O)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C14H17NO5S/c1-15-21(18,19)11-6-4-5-10(9-11)14(17)20-13-8-3-2-7-12(13)16/h4-6,9,13,15H,2-3,7-8H2,1H3
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n/an/a 93n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38115
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2ncccc2C(F)(F)F)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C19H39N3O4S/c1-6-26-13-7-10-20-19(23)18-8-11-21(12-9-18)27(24,25)22(14-16(2)3)15-17(4)5/h16-18H,6-15H2,1-5H3,(H,20,23)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38134
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methy...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(C)c23)C(=O)NS(C)(=O)=O)cc(C)c1Cl
Show InChI InChI=1S/C21H21N7O2/c1-25-17-6-3-2-5-15(17)16-13-24-28(20(30)19(16)25)14-18(29)26-9-11-27(12-10-26)21-22-7-4-8-23-21/h2-8,13H,9-12,14H2,1H3
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289083
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1,5-...)
Show SMILES Cc1c(c(COc2cccnc2)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C37H36ClN5O5S/c1-23-19-27(20-24(2)34(23)38)47-18-10-16-30-29-14-8-15-31(33-25(3)43(4)41-32(33)22-48-26-11-9-17-39-21-26)35(29)40-36(30)37(44)42-49(45,46)28-12-6-5-7-13-28/h5-9,11-15,17,19-21,40H,10,16,18,22H2,1-4H3,(H,42,44)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50159940
PNG
(CHEMBL3785228 | US10093640, Example 255)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2cccc(c2)C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O5S/c1-17-13-22(14-18(2)26(17)32)43-11-4-7-24-23-9-8-21(31)16-25(23)37-27(24)29(40)38-44(41,42)12-10-36-28(39)19-5-3-6-20(15-19)30(33,34)35/h3,5-6,8-9,13-16,37H,4,7,10-12H2,1-2H3,(H,36,39)(H,38,40)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289018
PNG
(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)CCc2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C31H33Cl2N3O5S/c1-20-17-24(18-21(2)29(20)33)41-15-6-9-26-25-12-11-23(32)19-27(25)35-30(26)31(38)36-42(39,40)16-14-34-28(37)13-10-22-7-4-3-5-8-22/h3-5,7-8,11-12,17-19,35H,6,9-10,13-16H2,1-2H3,(H,34,37)(H,36,38)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM286517
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(h...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)CCNC(=O)c1cccn1C
Show InChI InChI=1S/C34H39ClN6O6S/c1-20-17-23(18-21(2)30(20)35)47-15-8-11-25-24-9-6-10-26(29-22(3)41(5)38-27(29)19-42)31(24)37-32(25)34(44)39-48(45,46)16-13-36-33(43)28-12-7-14-40(28)4/h6-7,9-10,12,14,17-18,37,42H,8,11,13,15-16,19H2,1-5H3,(H,36,43)(H,39,44)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289055
PNG
(US10093640, Example 264 | methyl 5-(N-(6-chloro-3-...)
Show SMILES COC(=O)c1cc(oc1C)S(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-14-10-18(11-15(2)24(14)29)37-9-5-6-20-19-8-7-17(28)12-22(19)30-25(20)26(32)31-39(34,35)23-13-21(16(3)38-23)27(33)36-4/h7-8,10-13,30H,5-6,9H2,1-4H3,(H,31,32)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289071
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-((2-(...)
Show SMILES Cc1cc(C(=O)NCCS(=O)(=O)NC(=O)c2[nH]c3ccccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C35H36ClFN4O5S/c1-21-18-27(19-22(2)32(21)36)46-16-7-9-29-28-8-5-6-10-31(28)39-33(29)35(43)40-47(44,45)17-15-38-34(42)30-20-23(3)41(24(30)4)26-13-11-25(37)12-14-26/h5-6,8,10-14,18-20,39H,7,9,15-17H2,1-4H3,(H,38,42)(H,40,43)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38147
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(h...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H19N3O2S/c22-17(19-11-14-6-4-10-24-14)13-5-3-9-21(12-13)18-20-15-7-1-2-8-16(15)23-18/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50159949
PNG
(CHEMBL3787178 | US10093640, Example 216)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C26H24Cl2N2O4S/c1-16-13-19(14-17(2)24(16)28)34-12-6-9-22-21-11-10-18(27)15-23(21)29-25(22)26(31)30-35(32,33)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,29H,6,9,12H2,1-2H3,(H,30,31)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289051
PNG
(-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccc(CO)o2)cc(C)c1Cl
Show InChI InChI=1S/C25H24Cl2N2O6S/c1-14-10-18(11-15(2)23(14)27)34-9-3-4-20-19-7-5-16(26)12-21(19)28-24(20)25(31)29-36(32,33)22-8-6-17(13-30)35-22/h5-8,10-12,28,30H,3-4,9,13H2,1-2H3,(H,29,31)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289075
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(7-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cn3nnnc3cc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C32H29ClN6O4S/c1-19-17-28-35-37-38-39(28)18-27(19)26-12-7-11-24-25(13-8-14-43-22-15-20(2)29(33)21(3)16-22)31(34-30(24)26)32(40)36-44(41,42)23-9-5-4-6-10-23/h4-7,9-12,15-18,34H,8,13-14H2,1-3H3,(H,36,40)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289080
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-is...)
Show SMILES CC(C)n1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H33ClN4O4S/c1-20(2)37-28(15-16-34-37)27-13-8-12-25-26(14-9-17-41-23-18-21(3)29(33)22(4)19-23)31(35-30(25)27)32(38)36-42(39,40)24-10-6-5-7-11-24/h5-8,10-13,15-16,18-20,35H,9,14,17H2,1-4H3,(H,36,38)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289084
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-((...)
Show SMILES CN(C)CCOCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C36H42ClN5O5S/c1-23-20-26(21-24(2)33(23)37)47-18-11-16-29-28-14-10-15-30(32-25(3)42(6)39-31(32)22-46-19-17-41(4)5)34(28)38-35(29)36(43)40-48(44,45)27-12-8-7-9-13-27/h7-10,12-15,20-21,38H,11,16-19,22H2,1-6H3,(H,40,43)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38066
PNG
(4-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(Cl)c23)C(=O)NS(C)(=O)=O)cc(C)c1Cl
Show InChI InChI=1S/C14H13N3O3S/c18-11(16-14-15-6-8-21-14)5-7-17-12(19)9-3-1-2-4-10(9)13(17)20/h1-4H,5-8H2,(H,15,16,18)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38110
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-me...)
Show SMILES Cc1ccsc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H24N2O3S/c1-2-22(20,21)18-12-9-15(10-13-18)16(19)17-11-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,17,19)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38143
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cnn(C)c2)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C15H21ClN2O3S/c1-22(20,21)18-10-2-3-13(11-18)15(19)17-9-8-12-4-6-14(16)7-5-12/h4-7,13H,2-3,8-11H2,1H3,(H,17,19)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38150
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(m...)
Show SMILES COCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H23N5O3S/c1-14-22-21-26(23-14)20(27)19(30-21)18(17-4-3-13-29-17)25-11-9-24(10-12-25)15-5-7-16(28-2)8-6-15/h3-8,13,18,27H,9-12H2,1-2H3
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50159945
PNG
(CHEMBL3785666 | US10093640, Example 253)
Show SMILES CC(C)C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C26H31Cl2N3O5S/c1-15(2)25(32)29-9-11-37(34,35)31-26(33)24-21(20-8-7-18(27)14-22(20)30-24)6-5-10-36-19-12-16(3)23(28)17(4)13-19/h7-8,12-15,30H,5-6,9-11H2,1-4H3,(H,29,32)(H,31,33)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289076
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(2-me...)
Show SMILES COc1nccc(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H32ClN3O5S/c1-20-15-16-35-33(41-4)28(20)27-13-8-12-25-26(14-9-17-42-23-18-21(2)29(34)22(3)19-23)31(36-30(25)27)32(38)37-43(39,40)24-10-6-5-7-11-24/h5-8,10-13,15-16,18-19,36H,9,14,17H2,1-4H3,(H,37,38)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38104
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2ccnc3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C24H21ClN4O4S/c1-13-8-9-20(14(2)10-13)29-23(17-11-34(31,32)12-19(17)27-29)26-24(30)21-15(3)33-28-22(21)16-6-4-5-7-18(16)25/h4-10H,11-12H2,1-3H3,(H,26,30)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38201
PNG
(33-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-((2-...)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NS(=O)(=O)NC(=O)c2cccn2C)cc(C)c1Cl
Show InChI InChI=1S/C15H14N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h1-6,8,10H,7,9,11H2
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM286518
PNG
(N-((2-(1-benzyl-1H-pyrrole-2-carboxamido)ethyl)sul...)
Show SMILES CN\C(C)=C(/C(=N)CO)c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)CCNC(=O)c1cccn1Cc1ccccc1
Show InChI InChI=1S/C40H45ClN6O6S/c1-25-21-29(22-26(2)36(25)41)53-19-10-15-31-30-13-8-14-32(35(27(3)43-4)33(42)24-48)37(30)45-38(31)40(50)46-54(51,52)20-17-44-39(49)34-16-9-18-47(34)23-28-11-6-5-7-12-28/h5-9,11-14,16,18,21-22,42-43,45,48H,10,15,17,19-20,23-24H2,1-4H3,(H,44,49)(H,46,50)/b35-27-,42-33?
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289052
PNG
(5-(N-(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccc(o2)C(O)=O)cc(C)c1Cl
Show InChI InChI=1S/C25H22Cl2N2O7S/c1-13-10-16(11-14(2)22(13)27)35-9-3-4-18-17-6-5-15(26)12-19(17)28-23(18)24(30)29-37(33,34)21-8-7-20(36-21)25(31)32/h5-8,10-12,28H,3-4,9H2,1-2H3,(H,29,30)(H,31,32)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289072
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(7-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cn3ccnc3cc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C34H31ClN4O4S/c1-21-19-30-36-14-15-39(30)20-29(21)28-12-7-11-26-27(13-8-16-43-24-17-22(2)31(35)23(3)18-24)33(37-32(26)28)34(40)38-44(41,42)25-9-5-4-6-10-25/h4-7,9-12,14-15,17-20,37H,8,13,16H2,1-3H3,(H,38,40)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38109
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(2-me...)
Show SMILES Cc1sccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H27N3O3/c1-3-26-20(25)23-12-10-16(11-13-23)21-19(24)9-8-15-14-22(2)18-7-5-4-6-17(15)18/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,24)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM286515
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(h...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C33H35ClN4O5S/c1-19-9-6-10-24(15-19)44(41,42)37-33(40)32-26(13-8-14-43-23-16-20(2)30(34)21(3)17-23)25-11-7-12-27(31(25)35-32)29-22(4)38(5)36-28(29)18-39/h6-7,9-12,15-17,35,39H,8,13-14,18H2,1-5H3,(H,37,40)
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50159933
PNG
(CHEMBL3786092 | US10093640, Example 232)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccco2)cc(C)c1Cl
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-16-13-19(14-17(2)24(16)29)37-10-3-5-21-20-8-7-18(28)15-22(20)31-25(21)27(34)32-39(35,36)12-9-30-26(33)23-6-4-11-38-23/h4,6-8,11,13-15,31H,3,5,9-10,12H2,1-2H3,(H,30,33)(H,32,34)
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289079
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES CCCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H33ClN4O4S/c1-4-17-37-28(15-16-34-37)27-13-8-12-25-26(14-9-18-41-23-19-21(2)29(33)22(3)20-23)31(35-30(25)27)32(38)36-42(39,40)24-10-6-5-7-11-24/h5-8,10-13,15-16,19-20,35H,4,9,14,17-18H2,1-3H3,(H,36,38)
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38065
PNG
(4-chloro-3-(3-(4-chloro-3-methylphenoxy)propyl)-N-...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(Cl)c23)C(=O)NS(C)(=O)=O)ccc1Cl
Show InChI InChI=1S/C19H15N3O4S/c1-2-25-17-13(6-5-9-20-17)18(24)26-11-12-10-16(23)22-14-7-3-4-8-15(14)27-19(22)21-12/h3-10H,2,11H2,1H3
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38101
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3,5-...)
Show SMILES Cc1noc(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H30N4O2/c1-2-19-11-6-7-15-25(19)16-8-14-23-21(27)17-26-22(28)13-12-20(24-26)18-9-4-3-5-10-18/h3-5,9-10,12-13,19H,2,6-8,11,14-17H2,1H3,(H,23,27)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50160000
PNG
(CHEMBL3786018 | US10093640, Example 89)
Show SMILES Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H30ClN3O4S/c1-20-14-15-34-19-28(20)27-12-7-11-25-26(13-8-16-40-23-17-21(2)29(33)22(3)18-23)31(35-30(25)27)32(37)36-41(38,39)24-9-5-4-6-10-24/h4-7,9-12,14-15,17-19,35H,8,13,16H2,1-3H3,(H,36,37)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38103
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(4-me...)
Show SMILES COc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H20N2O3S/c1-8-7-20-12(15-8)16-10(17)9-5-6-14(4,11(18)19)13(9,2)3/h7,9H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38114
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cccn2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C19H21ClN4O4/c1-2-28-19(27)23-11-9-22(10-12-23)18(26)13-24-17(25)8-7-16(21-24)14-3-5-15(20)6-4-14/h3-8H,2,9-13H2,1H3
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38119
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cnccc2C(F)(F)F)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C23H26N4O5/c1-5-21-25-27(23(29)17-13-19-16(26(17)21)9-11-32-19)14(2)22(28)24-10-8-15-6-7-18(30-3)20(12-15)31-4/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,24,28)
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM286516
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-((2-(...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)CCNC(=O)C1CCCCC1
Show InChI InChI=1S/C35H44ClN5O6S/c1-21-18-25(19-22(2)31(21)36)47-16-9-14-27-26-12-8-13-28(30-23(3)41(4)39-29(30)20-42)32(26)38-33(27)35(44)40-48(45,46)17-15-37-34(43)24-10-6-5-7-11-24/h8,12-13,18-19,24,38,42H,5-7,9-11,14-17,20H2,1-4H3,(H,37,43)(H,40,44)
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50159954
PNG
(CHEMBL3785998 | US10093640, Example 237)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)[C@@H]2Cc3ccccc3N2)cc(C)c1Cl
Show InChI InChI=1S/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39)/t27-/m0/s1
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289078
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-et...)
Show SMILES CCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H31ClN4O4S/c1-4-36-27(15-16-33-36)26-13-8-12-24-25(14-9-17-40-22-18-20(2)28(32)21(3)19-22)30(34-29(24)26)31(37)35-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,15-16,18-19,34H,4,9,14,17H2,1-3H3,(H,35,37)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50160010
PNG
(CHEMBL3786147 | US10093640, Example 305)
Show SMILES Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H31ClN4O4S/c1-18-16-22(17-19(2)28(18)32)40-15-9-14-25-24-12-8-13-26(27-20(3)34-35-21(27)4)29(24)33-30(25)31(37)36-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,16-17,33H,9,14-15H2,1-4H3,(H,34,35)(H,36,37)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM289082
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1,5-...)
Show SMILES Cc1c(c(COc2ccccn2)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C37H36ClN5O5S/c1-23-20-26(21-24(2)34(23)38)47-19-11-16-29-28-14-10-15-30(33-25(3)43(4)41-31(33)22-48-32-17-8-9-18-39-32)35(28)40-36(29)37(44)42-49(45,46)27-12-6-5-7-13-27/h5-10,12-15,17-18,20-21,40H,11,16,19,22H2,1-4H3,(H,42,44)
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38120
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2ccncc2C(F)(F)F)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C22H21N3O3S2/c1-5-25-20(27)19(21-24(3)17-12-16(28-4)10-11-18(17)29-21)30-22(25)23-15-8-6-14(7-9-15)13(2)26/h6-12H,5H2,1-4H3/b21-19-,23-22?
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM38131
PNG
(4-bromo-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(Br)c23)C(=O)NS(C)(=O)=O)cc(C)c1Cl
Show InChI InChI=1S/C17H18ClNO4S/c18-14-5-3-13(4-6-14)11-24(21,22)12-15-7-8-16(23-15)17(20)19-9-1-2-10-19/h3-8H,1-2,9-12H2
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US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...


US Patent US10093646 (2018)

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