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Patent code US10138212

Compile Data Set for Download or QSAR
Found 111 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
Adenosine receptor


(Homo sapiens (human))
BDBM50139771
PNG
(CHEMBL3765580 | US10138212, Example 12)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5O2/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201019
PNG
(CHEMBL3973920 | US10138212, Example 44)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccccc2F)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-11-5-8-16-20(19)28-23(25)29-21(16)22(30)26-12-14-6-4-7-15(27-14)13-32-18-10-3-2-9-17(18)24/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139773
PNG
(CHEMBL3765379 | US10138212, Example 101)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303246
PNG
(2-amino-N-[(3,6- dimethyl-2- pyridyl)methyl]-8- me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(C)ccc1C
Show InChI InChI=1S/C18H19N5O2/c1-10-7-8-11(2)21-13(10)9-20-17(24)16-12-5-4-6-14(25-3)15(12)22-18(19)23-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303248
PNG
(2-amino-N-[(1-ethyl-2- oxo-3-pyridyl)methyl]-8- me...)
Show SMILES CCn1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)c1=O
Show InChI InChI=1S/C18H19N5O3/c1-3-23-9-5-6-11(17(23)25)10-20-16(24)15-12-7-4-8-13(26-2)14(12)21-18(19)22-15/h4-9H,3,10H2,1-2H3,(H,20,24)(H2,19,21,22)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201006
PNG
(CHEMBL3923709 | US10138212, Example 5)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)C
Show InChI InChI=1S/C19H21N5O2/c1-11(2)14-8-4-6-12(22-14)10-21-18(25)17-13-7-5-9-15(26-3)16(13)23-19(20)24-17/h4-9,11H,10H2,1-3H3,(H,21,25)(H2,20,23,24)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200981
PNG
(CHEMBL3960148 | US10138212, Example 6)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CCC1
Show InChI InChI=1S/C20H21N5O2/c1-27-16-10-4-8-14-17(16)24-20(21)25-18(14)19(26)22-11-13-7-3-9-15(23-13)12-5-2-6-12/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,22,26)(H2,21,24,25)
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303280
PNG
(2-amino-N-[[6-[(4- fluorophenoxy)methyl]- 2-pyridy...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccc(F)cc2)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-7-3-6-18-20(19)28-23(25)29-21(18)22(30)26-12-15-4-2-5-16(27-15)13-32-17-10-8-14(24)9-11-17/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303181
PNG
(2-amino-N-[(6- cyclopropyl-2- pyridyl)methyl]-8- m...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CC1
Show InChI InChI=1S/C19H19N5O2/c1-26-15-7-3-5-13-16(15)23-19(20)24-17(13)18(25)21-10-12-4-2-6-14(22-12)11-8-9-11/h2-7,11H,8-10H2,1H3,(H,21,25)(H2,20,23,24)
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303251
PNG
(2-amino-N-(8- isoquinolylmethyl)-8- methoxy-quinaz...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2ccncc12
Show InChI InChI=1S/C20H17N5O2/c1-27-16-7-3-6-14-17(16)24-20(21)25-18(14)19(26)23-10-13-5-2-4-12-8-9-22-11-15(12)13/h2-9,11H,10H2,1H3,(H,23,26)(H2,21,24,25)
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200984
PNG
(CHEMBL3932655 | US10138212, Example 9)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(C)O
Show InChI InChI=1S/C19H21N5O3/c1-19(2,26)14-9-4-6-11(22-14)10-21-17(25)16-12-7-5-8-13(27-3)15(12)23-18(20)24-16/h4-9,26H,10H2,1-3H3,(H,21,25)(H2,20,23,24)
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200989
PNG
(CHEMBL3906827 | US10138212, Example 18)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N5O2/c1-27-11-6-3-5-10-13(11)24-16(21)25-14(10)15(26)22-8-9-4-2-7-12(23-9)17(18,19)20/h2-7H,8H2,1H3,(H,22,26)(H2,21,24,25)
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303252
PNG
(2-amino-8-methoxy-N- (m- tolylmethyl)quinazoline- ...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(C)c1
Show InChI InChI=1S/C18H18N4O2/c1-11-5-3-6-12(9-11)10-20-17(23)16-13-7-4-8-14(24-2)15(13)21-18(19)22-16/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,21,22)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200986
PNG
(CHEMBL3902955 | US10138212, Example 48)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COC2CCCC2)n1
Show InChI InChI=1S/C22H25N5O3/c1-29-18-11-5-10-17-19(18)26-22(23)27-20(17)21(28)24-12-14-6-4-7-15(25-14)13-30-16-8-2-3-9-16/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,24,28)(H2,23,26,27)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303298
PNG
(2-amino-8-fluoro-N-[(2- pyrazol-1- ylphenyl)methyl...)
Show SMILES Nc1nc(C(=O)NCc2ccccc2-n2cccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C19H15FN6O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(27)22-11-12-5-1-2-8-15(12)26-10-4-9-23-26/h1-10H,11H2,(H,22,27)(H2,21,24,25)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303255
PNG
(2-amino-N-[(3-fluoro-6- methyl-2- pyridyl)methyl]-...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(C)ccc1F
Show InChI InChI=1S/C17H16FN5O2/c1-9-6-7-11(18)12(21-9)8-20-16(24)15-10-4-3-5-13(25-2)14(10)22-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,22,23)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303284
PNG
(2-amino-N-[[6- (cyclopentylmethoxy- methyl)-2-pyri...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC2CCCC2)n1
Show InChI InChI=1S/C23H27N5O3/c1-30-19-11-5-10-18-20(19)27-23(24)28-21(18)22(29)25-12-16-8-4-9-17(26-16)14-31-13-15-6-2-3-7-15/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,25,29)(H2,24,27,28)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201017
PNG
(CHEMBL3941632 | US10138212, Example 15)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(C)n1
Show InChI InChI=1S/C17H17N5O2/c1-10-5-3-6-11(20-10)9-19-16(23)15-12-7-4-8-13(24-2)14(12)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303313
PNG
(2-amino-8-fluoro-N-[(3- fluoro-6-methyl-2- pyridyl...)
Show SMILES Cc1ccc(F)c(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C16H13F2N5O/c1-8-5-6-10(17)12(21-8)7-20-15(24)14-9-3-2-4-11(18)13(9)22-16(19)23-14/h2-6H,7H2,1H3,(H,20,24)(H2,19,22,23)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303145
PNG
(2-amino-8-methoxy-N- [[6-(2,2,2-trifluoro-1- hydro...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5O3/c1-18(29,19(20,21)22)13-8-3-5-10(25-13)9-24-16(28)15-11-6-4-7-12(30-2)14(11)26-17(23)27-15/h3-8,29H,9H2,1-2H3,(H,24,28)(H2,23,26,27)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303150
PNG
(2-amino-N-[[6-(1- hydroxycyclobutyl)-2- pyridyl]me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1(O)CCC1
Show InChI InChI=1S/C20H21N5O3/c1-28-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)22-11-12-5-2-8-15(23-12)20(27)9-4-10-20/h2-3,5-8,27H,4,9-11H2,1H3,(H,22,26)(H2,21,24,25)
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US Patent
0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303319
PNG
(2-amino-8-fluoro-N-[(2- isopropylthiazol-4- yl)met...)
Show SMILES CC(C)c1nc(CNC(=O)c2nc(N)nc3c(F)cccc23)cs1
Show InChI InChI=1S/C16H16FN5OS/c1-8(2)15-20-9(7-24-15)6-19-14(23)13-10-4-3-5-11(17)12(10)21-16(18)22-13/h3-5,7-8H,6H2,1-2H3,(H,19,23)(H2,18,21,22)
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US Patent
0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201020
PNG
(CHEMBL3951425 | US10138212, Example 2)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(ccc1C)C(C)(C)O
Show InChI InChI=1S/C20H23N5O3/c1-11-8-9-15(20(2,3)27)23-13(11)10-22-18(26)17-12-6-5-7-14(28-4)16(12)24-19(21)25-17/h5-9,27H,10H2,1-4H3,(H,22,26)(H2,21,24,25)
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139765
PNG
(CHEMBL3763830 | US10138212, Example 96)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Br)c2n1
Show InChI InChI=1S/C19H14BrN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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US Patent
0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200988
PNG
(CHEMBL3977457 | US10138212, Example 21)
Show SMILES COc1cccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)n1
Show InChI InChI=1S/C17H17N5O3/c1-24-12-7-4-6-11-14(12)21-17(18)22-15(11)16(23)19-9-10-5-3-8-13(20-10)25-2/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303314
PNG
(2-amino-8-fluoro-N-[(6- methoxy-3-methyl-2- pyridy...)
Show SMILES COc1ccc(C)c(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C17H16FN5O2/c1-9-6-7-13(25-2)21-12(9)8-20-16(24)15-10-4-3-5-11(18)14(10)22-17(19)23-15/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,22,23)
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US Patent
0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303299
PNG
(2-amino-8-fluoro-N-[[6- (2-pyridyl)-2- pyridyl]met...)
Show SMILES Nc1nc(C(=O)NCc2cccc(n2)-c2ccccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C20H15FN6O/c21-14-7-4-6-13-17(14)26-20(22)27-18(13)19(28)24-11-12-5-3-9-16(25-12)15-8-1-2-10-23-15/h1-10H,11H2,(H,24,28)(H2,22,26,27)
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303301
PNG
(2-amino-8-fluoro-N-[(2- pyrimidin-2- ylphenyl)meth...)
Show SMILES Nc1nc(C(=O)NCc2ccccc2-c2ncccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C20H15FN6O/c21-15-8-3-7-14-16(15)26-20(22)27-17(14)19(28)25-11-12-5-1-2-6-13(12)18-23-9-4-10-24-18/h1-10H,11H2,(H,25,28)(H2,22,26,27)
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0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303297
PNG
(2-amino-8-methoxy-N- [(1-methyl-2-oxo-3- pyridyl)m...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccn(C)c1=O
Show InChI InChI=1S/C17H17N5O3/c1-22-8-4-5-10(16(22)24)9-19-15(23)14-11-6-3-7-12(25-2)13(11)20-17(18)21-14/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,20,21)
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0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303259
PNG
(2-amino-8-methoxy-N- [(3-methyl-2- pyridyl)methyl]...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C17H17N5O2/c1-10-5-4-8-19-12(10)9-20-16(23)15-11-6-3-7-13(24-2)14(11)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)
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0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303302
PNG
(2-amino-8-fluoro-N-[[6- (3-isopropylphenyl)-2- pyr...)
Show SMILES CC(C)c1cccc(c1)-c1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C24H22FN5O/c1-14(2)15-6-3-7-16(12-15)20-11-4-8-17(28-20)13-27-23(31)22-18-9-5-10-19(25)21(18)29-24(26)30-22/h3-12,14H,13H2,1-2H3,(H,27,31)(H2,26,29,30)
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303315
PNG
(2-amino-8-fluoro-N-[(6- isoppropoxy-2- pyridyl)met...)
Show SMILES CC(C)Oc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C18H18FN5O2/c1-10(2)26-14-8-3-5-11(22-14)9-21-17(25)16-12-6-4-7-13(19)15(12)23-18(20)24-16/h3-8,10H,9H2,1-2H3,(H,21,25)(H2,20,23,24)
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303287
PNG
(2-amino-8-methoxy-N- [[6-[[(3S)- tetrahydrofuran-3...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(CO[C@H]2CCOC2)n1
Show InChI InChI=1S/C21H23N5O4/c1-28-17-7-3-6-16-18(17)25-21(22)26-19(16)20(27)23-10-13-4-2-5-14(24-13)11-30-15-8-9-29-12-15/h2-7,15H,8-12H2,1H3,(H,23,27)(H2,22,25,26)/t15-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303235
PNG
(2-amino-8-methoxy-N- [[6-(2-pyridyl)-2- pyridyl]me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C21H18N6O2/c1-29-17-10-5-7-14-18(17)26-21(22)27-19(14)20(28)24-12-13-6-4-9-16(25-13)15-8-2-3-11-23-15/h2-11H,12H2,1H3,(H,24,28)(H2,22,26,27)
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303340
PNG
(2-amino-N-[[6-[(3,4-difluorophenyl)methyl]-2-pyrid...)
Show SMILES Nc1nc(C(=O)NCc2cccc(Cc3ccc(F)c(F)c3)n2)c2cccc(F)c2n1
Show InChI InChI=1S/C22H16F3N5O/c23-16-8-7-12(10-18(16)25)9-13-3-1-4-14(28-13)11-27-21(31)20-15-5-2-6-17(24)19(15)29-22(26)30-20/h1-8,10H,9,11H2,(H,27,31)(H2,26,29,30)
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303349
PNG
(2-amino-8-fluoro-N- [[6-[(2- fluorophenyl)methyl]-...)
Show SMILES Nc1nc(C(=O)NCc2cccc(Cc3ccccc3F)n2)c2cccc(F)c2n1
Show InChI InChI=1S/C22H17F2N5O/c23-17-9-2-1-5-13(17)11-14-6-3-7-15(27-14)12-26-21(30)20-16-8-4-10-18(24)19(16)28-22(25)29-20/h1-10H,11-12H2,(H,26,30)(H2,25,28,29)
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303285
PNG
(2-amino-N-[[6- (cyclopropylmethoxy- methyl)-2-pyri...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC2CC2)n1
Show InChI InChI=1S/C21H23N5O3/c1-28-17-7-3-6-16-18(17)25-21(22)26-19(16)20(27)23-10-14-4-2-5-15(24-14)12-29-11-13-8-9-13/h2-7,13H,8-12H2,1H3,(H,23,27)(H2,22,25,26)
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303260
PNG
(2-amino-N-[(3-fluoro-2- pyridyl)methyl]-8- methoxy...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccc1F
Show InChI InChI=1S/C16H14FN5O2/c1-24-12-6-2-4-9-13(12)21-16(18)22-14(9)15(23)20-8-11-10(17)5-3-7-19-11/h2-7H,8H2,1H3,(H,20,23)(H2,18,21,22)
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1.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303265
PNG
(2-amino-8-methoxy-N- (2- quinolylmethyl) quinazoli...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ccc2ccccc2n1
Show InChI InChI=1S/C20H17N5O2/c1-27-16-8-4-6-14-17(16)24-20(21)25-18(14)19(26)22-11-13-10-9-12-5-2-3-7-15(12)23-13/h2-10H,11H2,1H3,(H,22,26)(H2,21,24,25)
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303263
PNG
(2-amino-N-[(3,5- dimethyl-2- pyridyl)methyl]-8- me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncc(C)cc1C
Show InChI InChI=1S/C18H19N5O2/c1-10-7-11(2)13(20-8-10)9-21-17(24)16-12-5-4-6-14(25-3)15(12)22-18(19)23-16/h4-8H,9H2,1-3H3,(H,21,24)(H2,19,22,23)
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201016
PNG
(CHEMBL3901883 | US10138212, Example 27)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(F)n1
Show InChI InChI=1S/C16H14FN5O2/c1-24-11-6-3-5-10-13(11)21-16(18)22-14(10)15(23)19-8-9-4-2-7-12(17)20-9/h2-7H,8H2,1H3,(H,19,23)(H2,18,21,22)
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303343
PNG
(2-amino-N-[dideuterio- [6-[dideuterio-(6- morpholi...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C26H27N7O3/c1-35-21-7-3-6-20-23(21)31-26(27)32-24(20)25(34)29-16-19-5-2-4-18(30-19)14-17-8-9-22(28-15-17)33-10-12-36-13-11-33/h2-9,15H,10-14,16H2,1H3,(H,29,34)(H2,27,31,32)/i14D2,16D2
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303350
PNG
(2-amino-8-fluoro-N- [[6-(4-pyridylmethyl)- 2-pyrid...)
Show SMILES Nc1nc(C(=O)NCc2cccc(Cc3ccncc3)n2)c2cccc(F)c2n1
Show InChI InChI=1S/C21H17FN6O/c22-17-6-2-5-16-18(17)27-21(23)28-19(16)20(29)25-12-15-4-1-3-14(26-15)11-13-7-9-24-10-8-13/h1-10H,11-12H2,(H,25,29)(H2,23,27,28)
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303266
PNG
(2-amino-8-methoxy-N- [(5-methyl-4-phenyl- oxazol-2...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(c(C)o1)-c1ccccc1
Show InChI InChI=1S/C21H19N5O3/c1-12-17(13-7-4-3-5-8-13)24-16(29-12)11-23-20(27)19-14-9-6-10-15(28-2)18(14)25-21(22)26-19/h3-10H,11H2,1-2H3,(H,23,27)(H2,22,25,26)
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303336
PNG
(2-amino-N-[(3-fluoro-6- methyl-2- pyridyl)methyl]-...)
Show SMILES Cc1ccc(F)c(CNC(=O)c2nc(N)nc3c(cccc23)-c2ncco2)n1
Show InChI InChI=1S/C19H15FN6O2/c1-10-5-6-13(20)14(24-10)9-23-17(27)16-11-3-2-4-12(18-22-7-8-28-18)15(11)25-19(21)26-16/h2-8H,9H2,1H3,(H,23,27)(H2,21,25,26)
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1.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303267
PNG
(2-amino-N-(6,7-dihydro- 5H-cyclopenta[b]pyridin- 7...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCC1Cc2cccnc2C1
Show InChI InChI=1S/C19H19N5O2/c1-26-15-6-2-5-13-16(15)23-19(20)24-17(13)18(25)22-10-11-8-12-4-3-7-21-14(12)9-11/h2-7,11H,8-10H2,1H3,(H,22,25)(H2,20,23,24)
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1.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303286
PNG
(2-amino-N-[[6- (isobutoxymethyl)-2- pyridyl]methyl...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COCC(C)C)n1
Show InChI InChI=1S/C21H25N5O3/c1-13(2)11-29-12-15-7-4-6-14(24-15)10-23-20(27)19-16-8-5-9-17(28-3)18(16)25-21(22)26-19/h4-9,13H,10-12H2,1-3H3,(H,23,27)(H2,22,25,26)
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1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303344
PNG
(2-amino-N-[dideuterio- [6-[dideuterio-[3-(2- metho...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cccc(OCCOC)c1
Show InChI InChI=1S/C26H27N5O4/c1-33-12-13-35-20-9-3-6-17(15-20)14-18-7-4-8-19(29-18)16-28-25(32)24-21-10-5-11-22(34-2)23(21)30-26(27)31-24/h3-11,15H,12-14,16H2,1-2H3,(H,28,32)(H2,27,30,31)/i14D2,16D2
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1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200985
PNG
(CHEMBL3965187 | US10138212, Example 107)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cncc(OCCOC)c1
Show InChI InChI=1S/C25H26N6O4/c1-33-9-10-35-19-12-16(13-27-15-19)11-17-5-3-6-18(29-17)14-28-24(32)23-20-7-4-8-21(34-2)22(20)30-25(26)31-23/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,32)(H2,26,30,31)/i11D2,14D2
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2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139770
PNG
(CHEMBL3763571 | US10138212, Example 100)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C#N)c2n1
Show InChI InChI=1S/C20H14N6O/c21-10-13-5-2-8-15-17(13)25-20(22)26-18(15)19(27)24-11-14-6-1-4-12-7-3-9-23-16(12)14/h1-9H,11H2,(H,24,27)(H2,22,25,26)
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2.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303289
PNG
(2-amino-N-[[6-[(3- fluorophenxoy)methyl]- 2-pyridy...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2cccc(F)c2)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-10-4-9-18-20(19)28-23(25)29-21(18)22(30)26-12-15-6-3-7-16(27-15)13-32-17-8-2-5-14(24)11-17/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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2.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303346
PNG
(2-amino-N-[dideuterio- [6-[dideuterio-(5- oxazol-2...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cncc(c1)-c1ncco1
Show InChI InChI=1S/C25H21N7O3/c1-34-20-7-3-6-19-21(20)31-25(26)32-22(19)23(33)29-14-18-5-2-4-17(30-18)11-15-10-16(13-27-12-15)24-28-8-9-35-24/h2-10,12-13H,11,14H2,1H3,(H,29,33)(H2,26,31,32)/i11D2,14D2
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2.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303281
PNG
(2-amino-8-fluoro-N-[[6- (2-pyridyloxymethyl)-2- py...)
Show SMILES Nc1nc(C(=O)NCc2cccc(COc3ccccn3)n2)c2cccc(F)c2n1
Show InChI InChI=1S/C21H17FN6O2/c22-16-8-4-7-15-18(16)27-21(23)28-19(15)20(29)25-11-13-5-3-6-14(26-13)12-30-17-9-1-2-10-24-17/h1-10H,11-12H2,(H,25,29)(H2,23,27,28)
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2.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303278
PNG
(2-amino-8-methoxy-N- [[2-(2- pyridyl)phenyl]methyl...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ccccc1-c1ccccn1
Show InChI InChI=1S/C22H19N5O2/c1-29-18-11-6-9-16-19(18)26-22(23)27-20(16)21(28)25-13-14-7-2-3-8-15(14)17-10-4-5-12-24-17/h2-12H,13H2,1H3,(H,25,28)(H2,23,26,27)
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2.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303347
PNG
(2-amino-N-[dideuterio- [6-[dideuterio-[6-[1- (meth...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1ccc(nc1)C(C)(C)OCOC
Show InChI InChI=1S/C27H30N6O4/c1-27(2,37-16-35-3)22-12-11-17(14-29-22)13-18-7-5-8-19(31-18)15-30-25(34)24-20-9-6-10-21(36-4)23(20)32-26(28)33-24/h5-12,14H,13,15-16H2,1-4H3,(H,30,34)(H2,28,32,33)/i13D2,15D2
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2.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139767
PNG
(CHEMBL3763199 | US10138212, Example 92)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(c2n1)C(F)(F)F
Show InChI InChI=1S/C20H14F3N5O/c21-20(22,23)14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
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2.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303348
PNG
(2-amino-N-[dideuterio- [6-[dideuterio-(5- morpholi...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cncc(c1)N1CCOCC1
Show InChI InChI=1S/C26H27N7O3/c1-35-22-7-3-6-21-23(22)31-26(27)32-24(21)25(34)29-15-19-5-2-4-18(30-19)12-17-13-20(16-28-14-17)33-8-10-36-11-9-33/h2-7,13-14,16H,8-12,15H2,1H3,(H,29,34)(H2,27,31,32)/i12D2,15D2
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303341
PNG
(2-amino-N-((6- benzylpyridin-2- yl)methyl)-8- meth...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(Cc2ccccc2)n1
Show InChI InChI=1S/C23H21N5O2/c1-30-19-12-6-11-18-20(19)27-23(24)28-21(18)22(29)25-14-17-10-5-9-16(26-17)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,25,29)(H2,24,27,28)
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303311
PNG
(US10138212, Example 74 | methyl 2-[[(2-amino-8- fl...)
Show SMILES COC(=O)c1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12
Show InChI InChI=1S/C18H15FN4O3/c1-26-17(25)11-6-3-2-5-10(11)9-21-16(24)15-12-7-4-8-13(19)14(12)22-18(20)23-15/h2-8H,9H2,1H3,(H,21,24)(H2,20,22,23)
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2.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303254
PNG
(2-amino-8-methoxy-N- [[3-(trifluoromethyl)-2- pyri...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccc1C(F)(F)F
Show InChI InChI=1S/C17H14F3N5O2/c1-27-12-6-2-4-9-13(12)24-16(21)25-14(9)15(26)23-8-11-10(17(18,19)20)5-3-7-22-11/h2-7H,8H2,1H3,(H,23,26)(H2,21,24,25)
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2.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303271
PNG
(2-amino-N-[(1R)-2- hydroxy-1-phenyl-ethyl]- 8-meth...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)N[C@@H](CO)c1ccccc1
Show InChI InChI=1S/C18H18N4O3/c1-25-14-9-5-8-12-15(14)21-18(19)22-16(12)17(24)20-13(10-23)11-6-3-2-4-7-11/h2-9,13,23H,10H2,1H3,(H,20,24)(H2,19,21,22)/t13-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303264
PNG
(2-amino-N-[(3,5- difluoro-2- pyridyl)methyl]-8- me...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncc(F)cc1F
Show InChI InChI=1S/C16H13F2N5O2/c1-25-12-4-2-3-9-13(12)22-16(19)23-14(9)15(24)21-7-11-10(18)5-8(17)6-20-11/h2-6H,7H2,1H3,(H,21,24)(H2,19,22,23)
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2.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200987
PNG
(CHEMBL3920917 | US10138212, Example 23)
Show SMILES COc1cccnc1CNC(=O)c1nc(N)nc2c(OC)cccc12
Show InChI InChI=1S/C17H17N5O3/c1-24-12-7-4-8-19-11(12)9-20-16(23)15-10-5-3-6-13(25-2)14(10)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139806
PNG
(CHEMBL3764486 | US10138212, Example 90)
Show SMILES Nc1nc(C(=O)NCc2cccc3CCCNc23)c2cccc(F)c2n1
Show InChI InChI=1S/C19H18FN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-2,4-5,7-8,22H,3,6,9-10H2,(H,23,26)(H2,21,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139752
PNG
(CHEMBL3764434 | US10138212, Example 91)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Cl)c2n1
Show InChI InChI=1S/C19H14ClN5O/c20-14-8-2-7-13-16(14)24-19(21)25-17(13)18(26)23-10-12-5-1-4-11-6-3-9-22-15(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303290
PNG
(2-amino-N-[[6-[(4- fluorophenyl)sulfanyl- methyl]-...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(CSc2ccc(F)cc2)n1
Show InChI InChI=1S/C23H20FN5O2S/c1-31-19-7-3-6-18-20(19)28-23(25)29-21(18)22(30)26-12-15-4-2-5-16(27-15)13-32-17-10-8-14(24)9-11-17/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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3.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303197
PNG
(2-amino-N-[[6-(3- hydroxyphenyl)-2- pyridyl]methyl...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)-c1cccc(O)c1
Show InChI InChI=1S/C22H19N5O3/c1-30-18-10-4-8-16-19(18)26-22(23)27-20(16)21(29)24-12-14-6-3-9-17(25-14)13-5-2-7-15(28)11-13/h2-11,28H,12H2,1H3,(H,24,29)(H2,23,26,27)
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3.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303308
PNG
(2-amino-N-[[6- (difluoromethyl)-2- pyridyl]methyl]...)
Show SMILES Nc1nc(C(=O)NCc2cccc(n2)C(F)F)c2cccc(F)c2n1
Show InChI InChI=1S/C16H12F3N5O/c17-10-5-2-4-9-12(10)23-16(20)24-13(9)15(25)21-7-8-3-1-6-11(22-8)14(18)19/h1-6,14H,7H2,(H,21,25)(H2,20,23,24)
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3.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303294
PNG
(2-amino-N-[dideuterio- [6-[4-(2- methoxyethoxy)phe...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc(Oc2ccc(OCCOC)cc2)n1
Show InChI InChI=1S/C24H22FN5O4/c1-32-12-13-33-16-8-10-17(11-9-16)34-20-7-2-4-15(28-20)14-27-23(31)22-18-5-3-6-19(25)21(18)29-24(26)30-22/h2-11H,12-14H2,1H3,(H,27,31)(H2,26,29,30)/i14D2
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303282
PNG
(2-amino-N-[[6-[(4- cyanophenoxy)methyl]- 2-pyridyl...)
Show SMILES Nc1nc(C(=O)NCc2cccc(COc3ccc(cc3)C#N)n2)c2cccc(F)c2n1
Show InChI InChI=1S/C23H17FN6O2/c24-19-6-2-5-18-20(19)29-23(26)30-21(18)22(31)27-12-15-3-1-4-16(28-15)13-32-17-9-7-14(11-25)8-10-17/h1-10H,12-13H2,(H,27,31)(H2,26,29,30)
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3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303303
PNG
(2-amino-8-fluoro-N-[[6- (3-isopropoxyphenyl)-2- py...)
Show SMILES CC(C)Oc1cccc(c1)-c1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C24H22FN5O2/c1-14(2)32-17-8-3-6-15(12-17)20-11-4-7-16(28-20)13-27-23(31)22-18-9-5-10-19(25)21(18)29-24(26)30-22/h3-12,14H,13H2,1-2H3,(H,27,31)(H2,26,29,30)
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3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303304
PNG
(2-amino-8-fluoro-N-[(3- pyrimidin-2-yl-2- pyridyl)...)
Show SMILES Nc1nc(C(=O)NCc2ncccc2-c2ncccn2)c2cccc(F)c2n1
Show InChI InChI=1S/C19H14FN7O/c20-13-6-1-4-12-15(13)26-19(21)27-16(12)18(28)25-10-14-11(5-2-7-22-14)17-23-8-3-9-24-17/h1-9H,10H2,(H,25,28)(H2,21,26,27)
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4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303306
PNG
(2-amino-8-fluoro-N-[[6- (4-methylthiazol-2-yl)-2- ...)
Show SMILES Cc1csc(n1)-c1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C19H15FN6OS/c1-10-9-28-18(23-10)14-7-2-4-11(24-14)8-22-17(27)16-12-5-3-6-13(20)15(12)25-19(21)26-16/h2-7,9H,8H2,1H3,(H,22,27)(H2,21,25,26)
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4.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303295
PNG
(2-amino-N-[dideuterio- [6-[4-[4-(2- methoxyethoxy)...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)N1CCN(CC1)c1ccc(OCCOC)cc1
Show InChI InChI=1S/C29H33N7O4/c1-38-17-18-40-22-11-9-21(10-12-22)35-13-15-36(16-14-35)25-8-3-5-20(32-25)19-31-28(37)27-23-6-4-7-24(39-2)26(23)33-29(30)34-27/h3-12H,13-19H2,1-2H3,(H,31,37)(H2,30,33,34)/i19D2
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4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303307
PNG
(2-amino-8-fluoro-N-[(6- oxazol-5-yl-2- pyridyl)met...)
Show SMILES Nc1nc(C(=O)NCc2cccc(n2)-c2cnco2)c2cccc(F)c2n1
Show InChI InChI=1S/C18H13FN6O2/c19-12-5-2-4-11-15(12)24-18(20)25-16(11)17(26)22-7-10-3-1-6-13(23-10)14-8-21-9-27-14/h1-6,8-9H,7H2,(H,22,26)(H2,20,24,25)
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4.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201009
PNG
(CHEMBL3971217 | US10138212, Example 14)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(CO)n1
Show InChI InChI=1S/C17H17N5O3/c1-25-13-7-3-6-12-14(13)21-17(18)22-15(12)16(24)19-8-10-4-2-5-11(9-23)20-10/h2-7,23H,8-9H2,1H3,(H,19,24)(H2,18,21,22)
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4.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303293
PNG
(2-amino-N-[dideuterio- [6-[(5-methoxy-3- pyridyl)o...)
Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(Oc2cncc(OC)c2)n1
Show InChI InChI=1S/C22H20N6O4/c1-30-14-9-15(12-24-11-14)32-18-8-3-5-13(26-18)10-25-21(29)20-16-6-4-7-17(31-2)19(16)27-22(23)28-20/h3-9,11-12H,10H2,1-2H3,(H,25,29)(H2,23,27,28)/i10D2
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5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201007
PNG
(CHEMBL3939976 | US10138212, Example 104)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(Cc2cccnc2)n1
Show InChI InChI=1S/C22H20N6O2/c1-30-18-9-3-8-17-19(18)27-22(23)28-20(17)21(29)25-13-16-7-2-6-15(26-16)11-14-5-4-10-24-12-14/h2-10,12H,11,13H2,1H3,(H,25,29)(H2,23,27,28)
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5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303316
PNG
(2-amino-8-fluoro-N-[[6- (4-hydroxy-4-methyl-1- pip...)
Show SMILES CC1(O)CCN(CC1)c1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C21H23FN6O2/c1-21(30)8-10-28(11-9-21)16-7-2-4-13(25-16)12-24-19(29)18-14-5-3-6-15(22)17(14)26-20(23)27-18/h2-7,30H,8-12H2,1H3,(H,24,29)(H2,23,26,27)
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5.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303277
PNG
(2-amino-N-[(2,2,- difluoro-1,3- benzodioxol-4- yl)...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2OC(F)(F)Oc12
Show InChI InChI=1S/C18H14F2N4O4/c1-26-11-6-3-5-10-13(11)23-17(21)24-14(10)16(25)22-8-9-4-2-7-12-15(9)28-18(19,20)27-12/h2-7H,8H2,1H3,(H,22,25)(H2,21,23,24)
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5.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139813
PNG
(CHEMBL3763434 | US10138212, Example 84)
Show SMILES Nc1nc(C(=O)NCc2cccc3NCCOc23)c2cccc(F)c2n1
Show InChI InChI=1S/C18H16FN5O2/c19-12-5-2-4-11-14(12)23-18(20)24-15(11)17(25)22-9-10-3-1-6-13-16(10)26-8-7-21-13/h1-6,21H,7-9H2,(H,22,25)(H2,20,23,24)
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5.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303268
PNG
(2-amino-N-[(1R)-indan- 1-yl]-8-methoxy- quinazolin...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)N[C@@H]1CCc2ccccc12
Show InChI InChI=1S/C19H18N4O2/c1-25-15-8-4-7-13-16(15)22-19(20)23-17(13)18(24)21-14-10-9-11-5-2-3-6-12(11)14/h2-8,14H,9-10H2,1H3,(H,21,24)(H2,20,22,23)/t14-/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303309
PNG
(2-amino-8-fluoro-N-[(5- methyl-2- pyridyl)methyl] ...)
Show SMILES Cc1ccc(CNC(=O)c2nc(N)nc3c(F)cccc23)nc1
Show InChI InChI=1S/C16H14FN5O/c1-9-5-6-10(19-7-9)8-20-15(23)14-11-3-2-4-12(17)13(11)21-16(18)22-14/h2-7H,8H2,1H3,(H,20,23)(H2,18,21,22)
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6.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303317
PNG
(2-amino-8-fluoro-N- (imidazo[1,5-a]pyridin-5- ylme...)
Show SMILES Nc1nc(C(=O)NCc2cccc3cncn23)c2cccc(F)c2n1
Show InChI InChI=1S/C17H13FN6O/c18-13-6-2-5-12-14(13)22-17(19)23-15(12)16(25)21-8-11-4-1-3-10-7-20-9-24(10)11/h1-7,9H,8H2,(H,21,25)(H2,19,22,23)
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6.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303291
PNG
(2-amino-N-[[6-(1H- benzimidazol-2- ylsulfanylmethy...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(CSc2nc3ccccc3[nH]2)n1
Show InChI InChI=1S/C24H21N7O2S/c1-33-19-11-5-8-16-20(19)30-23(25)31-21(16)22(32)26-12-14-6-4-7-15(27-14)13-34-24-28-17-9-2-3-10-18(17)29-24/h2-11H,12-13H2,1H3,(H,26,32)(H,28,29)(H2,25,30,31)
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6.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303323
PNG
(N-(1-adamantylmethyl)- 2-amino-8-fluoro- quinazoli...)
Show SMILES Nc1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2cccc(F)c2n1
Show InChI InChI=1S/C20H23FN4O/c21-15-3-1-2-14-16(15)24-19(22)25-17(14)18(26)23-10-20-7-11-4-12(8-20)6-13(5-11)9-20/h1-3,11-13H,4-10H2,(H,23,26)(H2,22,24,25)
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6.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303331
PNG
(2-amino-6,8-dichloro-N- [(6-methyl-2- pyridyl)meth...)
Show SMILES Cc1cccc(CNC(=O)c2nc(N)nc3c(Cl)cc(Cl)cc23)n1
Show InChI InChI=1S/C16H13Cl2N5O/c1-8-3-2-4-10(21-8)7-20-15(24)14-11-5-9(17)6-12(18)13(11)22-16(19)23-14/h2-6H,7H2,1H3,(H,20,24)(H2,19,22,23)
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6.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303261
PNG
(2-amino-N-[(5-fluoro-2- pyridyl)methyl]-8- methoxy...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ccc(F)cn1
Show InChI InChI=1S/C16H14FN5O2/c1-24-12-4-2-3-11-13(12)21-16(18)22-14(11)15(23)20-8-10-6-5-9(17)7-19-10/h2-7H,8H2,1H3,(H,20,23)(H2,18,21,22)
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6.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139820
PNG
(CHEMBL3765268 | US10138212, Example 89)
Show SMILES Nc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1
Show InChI InChI=1S/C19H14FN5O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)23-10-15-12-5-2-1-4-11(12)8-9-22-15/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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6.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139798
PNG
(CHEMBL3763766 | US10138212, Example 88)
Show SMILES C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc2cccnc12
Show InChI InChI=1S/C20H16FN5O/c1-11(13-7-2-5-12-6-4-10-23-16(12)13)24-19(27)18-14-8-3-9-15(21)17(14)25-20(22)26-18/h2-11H,1H3,(H,24,27)(H2,22,25,26)/t11-/m1/s1
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6.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303318
PNG
(2-amino-8-fluoro-N-[(8- methylimidazo[1,2- a]pyrid...)
Show SMILES Cc1cccn2cc(CNC(=O)c3nc(N)nc4c(F)cccc34)nc12
Show InChI InChI=1S/C18H15FN6O/c1-10-4-3-7-25-9-11(22-16(10)25)8-21-17(26)15-12-5-2-6-13(19)14(12)23-18(20)24-15/h2-7,9H,8H2,1H3,(H,21,26)(H2,20,23,24)
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6.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303288
PNG
(2-amino-8-methoxy-N- [[3- (morpholinomethyl) pheny...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C22H25N5O3/c1-29-18-7-3-6-17-19(18)25-22(23)26-20(17)21(28)24-13-15-4-2-5-16(12-15)14-27-8-10-30-11-9-27/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H2,23,25,26)
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7.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139768
PNG
(CHEMBL3763806 | US10138212, Example 94)
Show SMILES CSc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5OS/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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7.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50201008
PNG
(CHEMBL3892905 | US10138212, Example 22)
Show SMILES COc1ccc(CNC(=O)c2nc(N)nc3c(OC)cccc23)nc1
Show InChI InChI=1S/C17H17N5O3/c1-24-11-7-6-10(19-9-11)8-20-16(23)15-12-4-3-5-13(25-2)14(12)21-17(18)22-15/h3-7,9H,8H2,1-2H3,(H,20,23)(H2,18,21,22)
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7.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303324
PNG
(2-amino-8-fluoro-N-[[1- (5-fluoropyrimidin-2-yl)- ...)
Show SMILES Nc1nc(C(=O)NCC2CCN(CC2)c2ncc(F)cn2)c2cccc(F)c2n1
Show InChI InChI=1S/C19H19F2N7O/c20-12-9-24-19(25-10-12)28-6-4-11(5-7-28)8-23-17(29)16-13-2-1-3-14(21)15(13)26-18(22)27-16/h1-3,9-11H,4-8H2,(H,23,29)(H2,22,26,27)
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8n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303272
PNG
(2-amino-N-[(1R)-2- hydroxy-1-(2- quinolyl)ethyl]-8...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)N[C@@H](CO)c1ccc2ccccc2n1
Show InChI InChI=1S/C21H19N5O3/c1-29-17-8-4-6-13-18(17)25-21(22)26-19(13)20(28)24-16(11-27)15-10-9-12-5-2-3-7-14(12)23-15/h2-10,16,27H,11H2,1H3,(H,24,28)(H2,22,25,26)/t16-/m0/s1
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8.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303305
PNG
(2-amino-8-fluoro-N-[[3- (5-methyl-2-pyridyl)-2- py...)
Show SMILES Cc1ccc(nc1)-c1cccnc1CNC(=O)c1nc(N)nc2c(F)cccc12
Show InChI InChI=1S/C21H17FN6O/c1-12-7-8-16(25-10-12)13-5-3-9-24-17(13)11-26-20(29)19-14-4-2-6-15(22)18(14)27-21(23)28-19/h2-10H,11H2,1H3,(H,26,29)(H2,23,27,28)
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9.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303276
PNG
(2-amino-8-methoxy-N- [[2-(3- pyridyl)phenyl]methyl...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ccccc1-c1cccnc1
Show InChI InChI=1S/C22H19N5O2/c1-29-18-10-4-9-17-19(18)26-22(23)27-20(17)21(28)25-13-15-6-2-3-8-16(15)14-7-5-11-24-12-14/h2-12H,13H2,1H3,(H,25,28)(H2,23,26,27)
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9.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200983
PNG
(CHEMBL3981924 | US10138212, Example 57)
Show SMILES Nc1nc(C(=O)NCc2cccc(CO)n2)c2cccc(F)c2n1
Show InChI InChI=1S/C16H14FN5O2/c17-12-6-2-5-11-13(12)21-16(18)22-14(11)15(24)19-7-9-3-1-4-10(8-23)20-9/h1-6,23H,7-8H2,(H,19,24)(H2,18,21,22)
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9.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303320
PNG
(2-amino-N-[(5- cyclopropylisoxazol-3- yl)methyl]-8...)
Show SMILES Nc1nc(C(=O)NCc2cc(on2)C2CC2)c2cccc(F)c2n1
Show InChI InChI=1S/C16H14FN5O2/c17-11-3-1-2-10-13(11)20-16(18)21-14(10)15(23)19-7-9-6-12(24-22-9)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,19,23)(H2,18,20,21)
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14n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303269
PNG
(2-amino-8-methoxy-N- [2-tetralin-2- yl]quinazoline...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NC1CCc2ccccc2C1
Show InChI InChI=1S/C20H20N4O2/c1-26-16-8-4-7-15-17(16)23-20(21)24-18(15)19(25)22-14-10-9-12-5-2-3-6-13(12)11-14/h2-8,14H,9-11H2,1H3,(H,22,25)(H2,21,23,24)
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20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303312
PNG
(US10138212, Example 75 | methyl 6-[[(2-amino-8- fl...)
Show SMILES COC(=O)c1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1
Show InChI InChI=1S/C17H14FN5O3/c1-26-16(25)12-7-2-4-9(21-12)8-20-15(24)14-10-5-3-6-11(18)13(10)22-17(19)23-14/h2-7H,8H2,1H3,(H,20,24)(H2,19,22,23)
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23n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303325
PNG
(2-amino-8-fluoro-N- (norbornan-2- ylmethyl)quinazo...)
Show SMILES Nc1nc(C(=O)NCC2CC3CCC2C3)c2cccc(F)c2n1
Show InChI InChI=1S/C17H19FN4O/c18-13-3-1-2-12-14(13)21-17(19)22-15(12)16(23)20-8-11-7-9-4-5-10(11)6-9/h1-3,9-11H,4-8H2,(H,20,23)(H2,19,21,22)
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32n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303273
PNG
(2-amino-8-methoxy-N- (pyrimidin-2- ylmethyl)quinaz...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1ncccn1
Show InChI InChI=1S/C15H14N6O2/c1-23-10-5-2-4-9-12(10)20-15(16)21-13(9)14(22)19-8-11-17-6-3-7-18-11/h2-7H,8H2,1H3,(H,19,22)(H2,16,20,21)
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43n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139769
PNG
(CHEMBL3764006 | US10138212, Example 95)
Show SMILES CS(=O)(=O)c1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5O3S/c1-29(27,28)15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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86n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50200980
PNG
(CHEMBL3929822 | US10138212, Example 35)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)N[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C19H19N5O2/c1-26-14-9-3-7-12-16(14)23-19(20)24-17(12)18(25)22-13-8-2-5-11-6-4-10-21-15(11)13/h3-4,6-7,9-10,13H,2,5,8H2,1H3,(H,22,25)(H2,20,23,24)/t13-/m0/s1
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180n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303310
PNG
(2-amino-8-fluoro-N-[2- (5-methyl-2- pyridyl)ethyl)...)
Show SMILES Cc1ccc(CCNC(=O)c2nc(N)nc3c(F)cccc23)nc1
Show InChI InChI=1S/C17H16FN5O/c1-10-5-6-11(21-9-10)7-8-20-16(24)15-12-3-2-4-13(18)14(12)22-17(19)23-15/h2-6,9H,7-8H2,1H3,(H,20,24)(H2,19,22,23)
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225n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303337
PNG
(2-amino-8-iodo-N- (pyrimidin-2- ylmethyl)quinazoli...)
Show SMILES Nc1nc(C(=O)NCc2ncccn2)c2cccc(I)c2n1
Show InChI InChI=1S/C14H11IN6O/c15-9-4-1-3-8-11(9)20-14(16)21-12(8)13(22)19-7-10-17-5-2-6-18-10/h1-6H,7H2,(H,19,22)(H2,16,20,21)
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229n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM50139775
PNG
(CHEMBL3764945 | US10138212, Example 97)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(-c3cncnc3)c2n1
Show InChI InChI=1S/C23H17N7O/c24-23-29-20-17(16-10-25-13-26-11-16)7-2-8-18(20)21(30-23)22(31)28-12-15-5-1-4-14-6-3-9-27-19(14)15/h1-11,13H,12H2,(H,28,31)(H2,24,29,30)
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291n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303274
PNG
(2-amino-8-methoxy-N- [1-methyl-1-(2- pyridyl)ethyl...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NC(C)(C)c1ccccn1
Show InChI InChI=1S/C18H19N5O2/c1-18(2,13-9-4-5-10-20-13)23-16(24)15-11-7-6-8-12(25-3)14(11)21-17(19)22-15/h4-10H,1-3H3,(H,23,24)(H2,19,21,22)
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415n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (human))
BDBM303275
PNG
(2-amino-8-methoxy-N- [1-(2- pyridyl)cyclopropyl] q...)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NC1(CC1)c1ccccn1
Show InChI InChI=1S/C18H17N5O2/c1-25-12-6-4-5-11-14(12)21-17(19)22-15(11)16(24)23-18(8-9-18)13-7-2-3-10-20-13/h2-7,10H,8-9H2,1H3,(H,23,24)(H2,19,21,22)
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929n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)

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