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PubMed code 23570561

Compile data set for download or QSAR
Found 80 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
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431145
PNG
(CHEMBL2332098)
Show SMILES CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C20H22N4O2/c1-3-24(14-15-5-4-6-19(11-15)26-2)20(25)23-18-9-7-16(8-10-18)17-12-21-22-13-17/h4-13H,3,14H2,1-2H3,(H,21,22)(H,23,25)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431143
PNG
(CHEMBL2332057)
Show SMILES OCCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1ccccc1
Show InChI InChI=1S/C19H20N4O2/c24-11-10-18(15-4-2-1-3-5-15)23-19(25)22-17-8-6-14(7-9-17)16-12-20-21-13-16/h1-9,12-13,18,24H,10-11H2,(H,20,21)(H2,22,23,25)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431137
PNG
(CHEMBL2332060)
Show SMILES CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(cc1O[C@H]1CCN(C)C1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431144
PNG
(CHEMBL2332099)
Show SMILES COc1cccc(CN(C2CC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C21H22N4O2/c1-27-20-4-2-3-15(11-20)14-25(19-9-10-19)21(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13,19H,9-10,14H2,1H3,(H,22,23)(H,24,26)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431130
PNG
(CHEMBL2332063)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cn2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C21H26N6O2/c1-26(2)9-10-27(15-16-5-4-6-19(11-16)29-3)21(28)25-20-8-7-17(12-22-20)18-13-23-24-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,23,24)(H,22,25,28)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431131
PNG
(CHEMBL2332056)
Show SMILES OCCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1cccc(F)c1
Show InChI InChI=1S/C19H19FN4O2/c20-16-3-1-2-14(10-16)18(8-9-25)24-19(26)23-17-6-4-13(5-7-17)15-11-21-22-12-15/h1-7,10-12,18,25H,8-9H2,(H,21,22)(H2,23,24,26)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431129
PNG
(CHEMBL2332076)
Show SMILES COc1cccc(c1)C(CCO)NC(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C20H22N4O3/c1-27-18-4-2-3-15(11-18)19(9-10-25)24-20(26)23-17-7-5-14(6-8-17)16-12-21-22-13-16/h2-8,11-13,19,25H,9-10H2,1H3,(H,21,22)(H2,23,24,26)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431142
PNG
(CHEMBL2332058)
Show SMILES OCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1ccccc1
Show InChI InChI=1S/C18H18N4O2/c23-12-17(14-4-2-1-3-5-14)22-18(24)21-16-8-6-13(7-9-16)15-10-19-20-11-15/h1-11,17,23H,12H2,(H,19,20)(H2,21,22,24)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431133
PNG
(CHEMBL2332059)
Show SMILES CN(C)CCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1ccccc1
Show InChI InChI=1S/C21H25N5O/c1-26(2)13-12-20(17-6-4-3-5-7-17)25-21(27)24-19-10-8-16(9-11-19)18-14-22-23-15-18/h3-11,14-15,20H,12-13H2,1-2H3,(H,22,23)(H2,24,25,27)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431141
PNG
(CHEMBL2332064)
Show SMILES COc1cccc(CN(C(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C21H24N4O2/c1-15(2)25(14-16-5-4-6-20(11-16)27-3)21(26)24-19-9-7-17(8-10-19)18-12-22-23-13-18/h4-13,15H,14H2,1-3H3,(H,22,23)(H,24,26)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431139
PNG
(CHEMBL2332074)
Show SMILES COc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C26H33N5O2/c1-33-25-8-5-7-21(17-25)20-31(16-6-15-30-13-3-2-4-14-30)26(32)29-24-11-9-22(10-12-24)23-18-27-28-19-23/h5,7-12,17-19H,2-4,6,13-16,20H2,1H3,(H,27,28)(H,29,32)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431140
PNG
(CHEMBL2332072)
Show SMILES COc1cccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C25H31N5O3/c1-32-24-5-2-4-20(16-24)19-30(11-3-10-29-12-14-33-15-13-29)25(31)28-23-8-6-21(7-9-23)22-17-26-27-18-22/h2,4-9,16-18H,3,10-15,19H2,1H3,(H,26,27)(H,28,31)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431137
PNG
(CHEMBL2332060)
Show SMILES CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(cc1O[C@H]1CCN(C)C1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1
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Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431124
PNG
(CHEMBL2332073)
Show SMILES COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C25H31N5O2/c1-32-24-7-5-6-20(16-24)19-30(15-14-29-12-3-2-4-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h5-11,16-18H,2-4,12-15,19H2,1H3,(H,26,27)(H,28,31)
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Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431136
PNG
(CHEMBL2332070)
Show SMILES COc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C25H31N5O2/c1-32-24-7-4-6-20(16-24)19-30(15-5-14-29-12-2-3-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h4,6-11,16-18H,2-3,5,12-15,19H2,1H3,(H,26,27)(H,28,31)
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Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431133
PNG
(CHEMBL2332059)
Show SMILES CN(C)CCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1ccccc1
Show InChI InChI=1S/C21H25N5O/c1-26(2)13-12-20(17-6-4-3-5-7-17)25-21(27)24-19-10-8-16(9-11-19)18-14-22-23-15-18/h3-11,14-15,20H,12-13H2,1-2H3,(H,22,23)(H2,24,25,27)
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431132
PNG
(CHEMBL2332080)
Show SMILES O=C(Nc1ccc(cc1)-c1cn[nH]c1)OCc1ccccc1
Show InChI InChI=1S/C17H15N3O2/c21-17(22-12-13-4-2-1-3-5-13)20-16-8-6-14(7-9-16)15-10-18-19-11-15/h1-11H,12H2,(H,18,19)(H,20,21)
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n/an/a 7n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431130
PNG
(CHEMBL2332063)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cn2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C21H26N6O2/c1-26(2)9-10-27(15-16-5-4-6-19(11-16)29-3)21(28)25-20-8-7-17(12-22-20)18-13-23-24-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,23,24)(H,22,25,28)
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431131
PNG
(CHEMBL2332056)
Show SMILES OCCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1cccc(F)c1
Show InChI InChI=1S/C19H19FN4O2/c20-16-3-1-2-14(10-16)18(8-9-25)24-19(26)23-17-6-4-13(5-7-17)15-11-21-22-12-15/h1-7,10-12,18,25H,8-9H2,(H,21,22)(H2,23,24,26)
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431129
PNG
(CHEMBL2332076)
Show SMILES COc1cccc(c1)C(CCO)NC(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C20H22N4O3/c1-27-18-4-2-3-15(11-18)19(9-10-25)24-20(26)23-17-7-5-14(6-8-17)16-12-21-22-13-16/h2-8,11-13,19,25H,9-10H2,1H3,(H,21,22)(H2,23,24,26)
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n/an/a 11n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431128
PNG
(CHEMBL2331562)
Show SMILES OCCN(Cc1ccccc1)C(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C19H20N4O2/c24-11-10-23(14-15-4-2-1-3-5-15)19(25)22-18-8-6-16(7-9-18)17-12-20-21-13-17/h1-9,12-13,24H,10-11,14H2,(H,20,21)(H,22,25)
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n/an/a 12n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431127
PNG
(CHEMBL2332071)
Show SMILES COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30)
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n/an/a 13n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
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n/an/a 13n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431124
PNG
(CHEMBL2332073)
Show SMILES COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C25H31N5O2/c1-32-24-7-5-6-20(16-24)19-30(15-14-29-12-3-2-4-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h5-11,16-18H,2-4,12-15,19H2,1H3,(H,26,27)(H,28,31)
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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431125
PNG
(CHEMBL2332075)
Show SMILES OCCN(Cc1ccccc1)C(=O)Nc1ccc(cc1F)-c1cn[nH]c1
Show InChI InChI=1S/C19H19FN4O2/c20-17-10-15(16-11-21-22-12-16)6-7-18(17)23-19(26)24(8-9-25)13-14-4-2-1-3-5-14/h1-7,10-12,25H,8-9,13H2,(H,21,22)(H,23,26)
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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431123
PNG
(CHEMBL2332066)
Show SMILES COCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C21H24N4O3/c1-27-11-10-25(15-16-4-3-5-20(12-16)28-2)21(26)24-19-8-6-17(7-9-19)18-13-22-23-14-18/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,23)(H,24,26)
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n/an/a 17n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431122
PNG
(CHEMBL2332082)
Show SMILES O=C(CCc1ccccc1)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N3O/c22-18(11-6-14-4-2-1-3-5-14)21-17-9-7-15(8-10-17)16-12-19-20-13-16/h1-5,7-10,12-13H,6,11H2,(H,19,20)(H,21,22)
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n/an/a 24n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431128
PNG
(CHEMBL2331562)
Show SMILES OCCN(Cc1ccccc1)C(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C19H20N4O2/c24-11-10-23(14-15-4-2-1-3-5-15)19(25)22-18-8-6-16(7-9-18)17-12-20-21-13-17/h1-9,12-13,24H,10-11,14H2,(H,20,21)(H,22,25)
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n/an/a 33n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431146
PNG
(CHEMBL2332081)
Show SMILES O=C(Nc1ccc(cc1)-c1cn[nH]c1)OCCc1ccccc1
Show InChI InChI=1S/C18H17N3O2/c22-18(23-11-10-14-4-2-1-3-5-14)21-17-8-6-15(7-9-17)16-12-19-20-13-16/h1-9,12-13H,10-11H2,(H,19,20)(H,21,22)
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n/an/a 55n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50431127
PNG
(CHEMBL2332071)
Show SMILES COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30)
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n/an/a 58n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431164
PNG
(CHEMBL2332092)
Show SMILES COc1cccc(CNC(=O)N(C)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(17-8-6-15(7-9-17)16-12-21-22-13-16)19(24)20-11-14-4-3-5-18(10-14)25-2/h3-10,12-13H,11H2,1-2H3,(H,20,24)(H,21,22)
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n/an/a 87n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431163
PNG
(CHEMBL2332078)
Show SMILES O=C(NCCc1ccccc1)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C18H18N4O/c23-18(19-11-10-14-4-2-1-3-5-14)22-17-8-6-15(7-9-17)16-12-20-21-13-16/h1-9,12-13H,10-11H2,(H,20,21)(H2,19,22,23)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431162
PNG
(CHEMBL2332062)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2OCCN(C)C)-c2cn[nH]c2)c1
Show InChI InChI=1S/C26H36N6O3/c1-30(2)11-12-32(19-20-7-6-8-23(15-20)34-5)26(33)29-24-10-9-21(22-17-27-28-18-22)16-25(24)35-14-13-31(3)4/h6-10,15-18H,11-14,19H2,1-5H3,(H,27,28)(H,29,33)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431161
PNG
(CHEMBL2332085)
Show SMILES COc1cccc(CNC(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1OC
Show InChI InChI=1S/C19H20N4O3/c1-25-17-5-3-4-14(18(17)26-2)10-20-19(24)23-16-8-6-13(7-9-16)15-11-21-22-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,22)(H2,20,23,24)
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n/an/a 253n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431160
PNG
(CHEMBL2332083)
Show SMILES O=C(Nc1ccc(cc1)-c1cn[nH]c1)N1CCc2ccccc2C1
Show InChI InChI=1S/C19H18N4O/c24-19(23-10-9-14-3-1-2-4-16(14)13-23)22-18-7-5-15(6-8-18)17-11-20-21-12-17/h1-8,11-12H,9-10,13H2,(H,20,21)(H,22,24)
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n/an/a 280n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431159
PNG
(CHEMBL2332090)
Show SMILES COc1cc(CNC(=O)Nc2ccc(cc2)-c2cn[nH]c2)cc(OC)c1
Show InChI InChI=1S/C19H20N4O3/c1-25-17-7-13(8-18(9-17)26-2)10-20-19(24)23-16-5-3-14(4-6-16)15-11-21-22-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,22)(H2,20,23,24)
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n/an/a 281n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431158
PNG
(CHEMBL2332077)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C16H14N4O/c21-16(19-14-4-2-1-3-5-14)20-15-8-6-12(7-9-15)13-10-17-18-11-13/h1-11H,(H,17,18)(H2,19,20,21)
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n/an/a 304n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431157
PNG
(CHEMBL2332086)
Show SMILES COc1ccc(CNC(=O)Nc2ccc(cc2)-c2cn[nH]c2)c(OC)c1
Show InChI InChI=1S/C19H20N4O3/c1-25-17-8-5-14(18(9-17)26-2)10-20-19(24)23-16-6-3-13(4-7-16)15-11-21-22-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,22)(H2,20,23,24)
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n/an/a 331n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431156
PNG
(CHEMBL2332091)
Show SMILES COc1ccc(CNC(=O)Nc2ccc(cc2)-c2cn[nH]c2)cc1F
Show InChI InChI=1S/C18H17FN4O2/c1-25-17-7-2-12(8-16(17)19)9-20-18(24)23-15-5-3-13(4-6-15)14-10-21-22-11-14/h2-8,10-11H,9H2,1H3,(H,21,22)(H2,20,23,24)
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n/an/a 357n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431155
PNG
(CHEMBL2332089)
Show SMILES COc1ccc(CNC(=O)Nc2ccc(cc2)-c2cn[nH]c2)cc1OC
Show InChI InChI=1S/C19H20N4O3/c1-25-17-8-3-13(9-18(17)26-2)10-20-19(24)23-16-6-4-14(5-7-16)15-11-21-22-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,22)(H2,20,23,24)
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n/an/a 425n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431154
PNG
(CHEMBL2332087)
Show SMILES COc1ccc(OC)c(CNC(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O3/c1-25-17-7-8-18(26-2)14(9-17)10-20-19(24)23-16-5-3-13(4-6-16)15-11-21-22-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,22)(H2,20,23,24)
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n/an/a 570n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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n/an/a 600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)-mediated tolbutamide hydroxylation to hydroxy tolbutamide


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431153
PNG
(CHEMBL2332093)
Show SMILES COc1cccc(CNC(=O)N(CCO)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)12-21-20(26)24(9-10-25)18-7-5-16(6-8-18)17-13-22-23-14-17/h2-8,11,13-14,25H,9-10,12H2,1H3,(H,21,26)(H,22,23)
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n/an/a 611n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431152
PNG
(CHEMBL2332084)
Show SMILES O=C(NCC1CCCCC1)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C17H22N4O/c22-17(18-10-13-4-2-1-3-5-13)21-16-8-6-14(7-9-16)15-11-19-20-12-15/h6-9,11-13H,1-5,10H2,(H,19,20)(H2,18,21,22)
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n/an/a 751n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431151
PNG
(CHEMBL2332088)
Show SMILES COc1cccc(OC)c1CNC(=O)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C19H20N4O3/c1-25-17-4-3-5-18(26-2)16(17)12-20-19(24)23-15-8-6-13(7-9-15)14-10-21-22-11-14/h3-11H,12H2,1-2H3,(H,21,22)(H2,20,23,24)
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n/an/a 924n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431150
PNG
(CHEMBL2332079)
Show SMILES O=C(NCCCc1ccccc1)Nc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C19H20N4O/c24-19(20-12-4-7-15-5-2-1-3-6-15)23-18-10-8-16(9-11-18)17-13-21-22-14-17/h1-3,5-6,8-11,13-14H,4,7,12H2,(H,21,22)(H2,20,23,24)
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n/an/a 1.02E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha


(Homo sapiens (Human))
BDBM50431137
PNG
(CHEMBL2332060)
Show SMILES CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(cc1O[C@H]1CCN(C)C1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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n/an/a 1.85E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)-mediated tolbutamide hydroxylation to hydroxy tolbutamide


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431149
PNG
(CHEMBL2332094)
Show SMILES COc1cccc(CNC(=O)N(CCN(C)C)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(20-9-7-18(8-10-20)19-15-24-25-16-19)22(28)23-14-17-5-4-6-21(13-17)29-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,23,28)(H,24,25)
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n/an/a 2.98E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a 3.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)-mediated bufuralol hydroxylation to 4'-Hydroxybufuralol


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431148
PNG
(CHEMBL2332096)
Show SMILES COc1cccc(CNC(=O)N(CCCN(C)C)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C23H29N5O2/c1-27(2)12-5-13-28(21-10-8-19(9-11-21)20-16-25-26-17-20)23(29)24-15-18-6-4-7-22(14-18)30-3/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3,(H,24,29)(H,25,26)
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n/an/a 3.32E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a 4.31E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha


(Homo sapiens (Human))
BDBM50431131
PNG
(CHEMBL2332056)
Show SMILES OCCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1cccc(F)c1
Show InChI InChI=1S/C19H19FN4O2/c20-16-3-1-2-14(10-16)18(8-9-25)24-19(26)23-17-6-4-13(5-7-17)15-11-21-22-12-15/h1-7,10-12,18,25H,8-9H2,(H,21,22)(H2,23,24,26)
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n/an/a 6.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a 8.70E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431131
PNG
(CHEMBL2332056)
Show SMILES OCCC(NC(=O)Nc1ccc(cc1)-c1cn[nH]c1)c1cccc(F)c1
Show InChI InChI=1S/C19H19FN4O2/c20-16-3-1-2-14(10-16)18(8-9-25)24-19(26)23-17-6-4-13(5-7-17)15-11-21-22-12-15/h1-7,10-12,18,25H,8-9H2,(H,21,22)(H2,23,24,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431127
PNG
(CHEMBL2332071)
Show SMILES COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50431147
PNG
(CHEMBL2332095)
Show SMILES COc1cccc(CNC(=O)N(CCN2CCCC2)c2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)16-25-24(30)29(14-13-28-11-2-3-12-28)22-9-7-20(8-10-22)21-17-26-27-18-21/h4-10,15,17-18H,2-3,11-14,16H2,1H3,(H,25,30)(H,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431126
PNG
(CHEMBL2332069)
Show SMILES COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-6-4-5-19(15-23)18-29(14-13-28-11-2-3-12-28)24(30)27-22-9-7-20(8-10-22)21-16-25-26-17-21/h4-10,15-17H,2-3,11-14,18H2,1H3,(H,25,26)(H,27,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431124
PNG
(CHEMBL2332073)
Show SMILES COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C25H31N5O2/c1-32-24-7-5-6-20(16-24)19-30(15-14-29-12-3-2-4-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h5-11,16-18H,2-4,12-15,19H2,1H3,(H,26,27)(H,28,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50431137
PNG
(CHEMBL2332060)
Show SMILES CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(cc1O[C@H]1CCN(C)C1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C25H31N5O3/c1-4-30(16-18-6-5-7-21(12-18)32-3)25(31)28-23-9-8-19(20-14-26-27-15-20)13-24(23)33-22-10-11-29(2)17-22/h5-9,12-15,22H,4,10-11,16-17H2,1-3H3,(H,26,27)(H,28,31)/t22-/m0/s1
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a 3.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)-mediated tolbutamide hydroxylation to hydroxy tolbutamide


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a 3.50E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)-mediated midazolam hydroxylation to 1'-Hydroxymidazolam


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a 4.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)-mediated bufuralol hydroxylation to 4'-Hydroxybufuralol


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a 8.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)-mediated midazolam hydroxylation to 1'-Hydroxymidazolam


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50431134
PNG
(CHEMBL2332068)
Show SMILES COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50431135
PNG
(CHEMBL2332065)
Show SMILES COc1cccc(CN(CCO)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H22N4O3/c1-27-19-4-2-3-15(11-19)14-24(9-10-25)20(26)23-18-7-5-16(6-8-18)17-12-21-22-13-17/h2-8,11-13,25H,9-10,14H2,1H3,(H,21,22)(H,23,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)-mediated midazolam hydroxylation to 1'-Hydroxymidazolam


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated phenaceten demethylation to acetaminophen


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50431138
PNG
(CHEMBL2332097)
Show SMILES COc1cccc(CN(C)C(=O)Nc2ccc(cc2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C19H20N4O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)-mediated bufuralol hydroxylation to 4'-Hydroxybufuralol


J Med Chem 56: 3568-81 (2013)


Article DOI: 10.1021/jm400062r
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%