BDBM50095787 3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methyl-9H-purin-8-yl]-benzonitrile::CHEMBL49925

SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N

InChI Key InChIKey=KEDWXTLTOUMRQH-UHFFFAOYSA-N

Data  2 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50095787   

TargetAdenosine receptor A2a(Homo sapiens (Human))
Eisai Company, Ltd

Curated by ChEMBL
LigandPNGBDBM50095787(3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)
Affinity DataKi:  13nMAssay Description:Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
Eisai Company, Ltd

Curated by ChEMBL
LigandPNGBDBM50095787(3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)
Affinity DataKi:  130nMAssay Description:Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPAMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
Eisai Company, Ltd

Curated by ChEMBL
LigandPNGBDBM50095787(3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)
Affinity DataIC50: 72nMAssay Description:Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptorMore data for this Ligand-Target Pair