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PubMed code 23535330

Compile data set for download or QSAR
Found 83 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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433481
PNG
(CHEMBL2381115)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C21H20N6O2S/c28-19(24-16-11-23-6-5-18(16)26-9-7-22-8-10-26)17-13-30-21(25-17)27-12-14-3-1-2-4-15(14)20(27)29/h1-6,11,13,22H,7-10,12H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433488
PNG
(CHEMBL2381249)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C21H21N7OS/c29-20(23-16-7-3-4-8-18(16)28-11-9-22-10-12-28)17-13-30-21(24-17)25-19-14-5-1-2-6-15(14)26-27-19/h1-8,13,22H,9-12H2,(H,23,29)(H2,24,25,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433490
PNG
(CHEMBL2381246)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-n1ncc2ccccc12
Show InChI InChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433479
PNG
(CHEMBL2381222)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C20H20N8OS/c29-19(23-15-11-22-6-5-17(15)28-9-7-21-8-10-28)16-12-30-20(24-16)25-18-13-3-1-2-4-14(13)26-27-18/h1-6,11-12,21H,7-10H2,(H,23,29)(H2,24,25,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433480
PNG
(CHEMBL2381221)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-n1ncc2ccccc12
Show InChI InChI=1S/C20H19N7OS/c28-19(24-15-12-22-6-5-18(15)26-9-7-21-8-10-26)16-13-29-20(25-16)27-17-4-2-1-3-14(17)11-23-27/h1-6,11-13,21H,7-10H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433483
PNG
(CHEMBL2381112)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C21H19N5OS2/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19/h1-6,11-13,22H,7-10H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433486
PNG
(CHEMBL2381102)
Show SMILES COc1ccc(cc1)-c1cc(Nc2nc(cs2)C(=O)Nc2ccccc2N2CCNCC2)[nH]n1
Show InChI InChI=1S/C24H25N7O2S/c1-33-17-8-6-16(7-9-17)19-14-22(30-29-19)28-24-27-20(15-34-24)23(32)26-18-4-2-3-5-21(18)31-12-10-25-11-13-31/h2-9,14-15,25H,10-13H2,1H3,(H,26,32)(H2,27,28,29,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHK1


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433478
PNG
(CHEMBL2381223)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cc(F)ccc1N1CCNCC1
Show InChI InChI=1S/C23H22FN5O3S/c1-32-16-4-2-14-12-29(22(31)17(14)11-16)23-27-19(13-33-23)21(30)26-18-10-15(24)3-5-20(18)28-8-6-25-7-9-28/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433489
PNG
(CHEMBL2381248)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C23H23N5O3S/c1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27/h2-7,12,14,24H,8-11,13H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433484
PNG
(CHEMBL2381111)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2sccc2c1
Show InChI InChI=1S/C21H19N5OS2/c27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h1-5,10-13,22H,6-9H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433491
PNG
(CHEMBL2381238)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1
Show InChI InChI=1S/C22H23N5OS/c28-21(24-18-7-3-4-8-20(18)26-11-9-23-10-12-26)19-15-29-22(25-19)27-13-16-5-1-2-6-17(16)14-27/h1-8,15,23H,9-14H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433482
PNG
(CHEMBL2381114)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1
Show InChI InChI=1S/C21H22N6OS/c28-20(24-17-11-23-6-5-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-3-1-2-4-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433485
PNG
(CHEMBL2381110)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C21H20N6OS/c28-20(25-17-12-23-5-4-19(17)27-9-7-22-8-10-27)18-13-29-21(26-18)15-1-2-16-14(11-15)3-6-24-16/h1-6,11-13,22,24H,7-10H2,(H,25,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433477
PNG
(CHEMBL2381224)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnc(C)cc1N1CCNCC1
Show InChI InChI=1S/C23H24N6O3S/c1-14-9-20(28-7-5-24-6-8-28)18(11-25-14)26-21(30)19-13-33-23(27-19)29-12-15-3-4-16(32-2)10-17(15)22(29)31/h3-4,9-11,13,24H,5-8,12H2,1-2H3,(H,26,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433487
PNG
(CHEMBL2381250)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2cc(n[nH]2)-c2ccccc2)n1
Show InChI InChI=1S/C23H23N7OS/c31-22(25-17-8-4-5-9-20(17)30-12-10-24-11-13-30)19-15-32-23(26-19)27-21-14-18(28-29-21)16-6-2-1-3-7-16/h1-9,14-15,24H,10-13H2,(H,25,31)(H2,26,27,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433496
PNG
(CHEMBL2381109)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2occc2c1
Show InChI InChI=1S/C21H19N5O2S/c27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h1-5,10-13,22H,6-9H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433512
PNG
(CHEMBL2381236)
Show SMILES COc1cc2CCN(Cc2cc1OC)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C25H29N5O3S/c1-32-22-13-17-7-10-30(15-18(17)14-23(22)33-2)25-28-20(16-34-25)24(31)27-19-5-3-4-6-21(19)29-11-8-26-9-12-29/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433516
PNG
(CHEMBL2381232)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1CCCc2ccccc12
Show InChI InChI=1S/C23H25N5OS/c29-22(25-18-8-2-4-10-21(18)27-14-11-24-12-15-27)19-16-30-23(26-19)28-13-5-7-17-6-1-3-9-20(17)28/h1-4,6,8-10,16,24H,5,7,11-15H2,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433515
PNG
(CHEMBL2381233)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H25N5OS/c29-22(25-19-7-3-4-8-21(19)27-13-10-24-11-14-27)20-16-30-23(26-20)28-12-9-17-5-1-2-6-18(17)15-28/h1-8,16,24H,9-15H2,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433511
PNG
(CHEMBL2381237)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1CCc2sccc2C1
Show InChI InChI=1S/C21H23N5OS2/c27-20(23-16-3-1-2-4-18(16)25-10-7-22-8-11-25)17-14-29-21(24-17)26-9-5-19-15(13-26)6-12-28-19/h1-4,6,12,14,22H,5,7-11,13H2,(H,23,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433494
PNG
(CHEMBL2381225)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cncnc1N1CCNCC1
Show InChI InChI=1S/C21H21N7O3S/c1-31-14-3-2-13-10-28(20(30)15(13)8-14)21-26-17(11-32-21)19(29)25-16-9-23-12-24-18(16)27-6-4-22-5-7-27/h2-3,8-9,11-12,22H,4-7,10H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433498
PNG
(CHEMBL2381107)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C21H21N5O2S/c27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h1-3,5,11-13,22H,4,6-10H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433507
PNG
(CHEMBL2381242)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1Cc2cn[nH]c2C1
Show InChI InChI=1S/C19H21N7OS/c27-18(22-14-3-1-2-4-17(14)25-7-5-20-6-8-25)16-12-28-19(23-16)26-10-13-9-21-24-15(13)11-26/h1-4,9,12,20H,5-8,10-11H2,(H,21,24)(H,22,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433520
PNG
(CHEMBL2381228)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2ccccc2)n1
Show InChI InChI=1S/C20H21N5OS/c26-19(17-14-27-20(24-17)22-15-6-2-1-3-7-15)23-16-8-4-5-9-18(16)25-12-10-21-11-13-25/h1-9,14,21H,10-13H2,(H,22,24)(H,23,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433503
PNG
(CHEMBL2381247)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-n1nnc2ccccc12
Show InChI InChI=1S/C20H19N7OS/c28-19(22-14-5-1-3-7-17(14)26-11-9-21-10-12-26)16-13-29-20(23-16)27-18-8-4-2-6-15(18)24-25-27/h1-8,13,21H,9-12H2,(H,22,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433504
PNG
(CHEMBL2381245)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-n1cccn1
Show InChI InChI=1S/C17H18N6OS/c24-16(14-12-25-17(21-14)23-9-3-6-19-23)20-13-4-1-2-5-15(13)22-10-7-18-8-11-22/h1-6,9,12,18H,7-8,10-11H2,(H,20,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433509
PNG
(CHEMBL2381240)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1Cc2ccncc2C1
Show InChI InChI=1S/C21H22N6OS/c28-20(24-17-3-1-2-4-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-5-6-23-11-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433499
PNG
(CHEMBL2381106)
Show SMILES O=C(Nc1ccncc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C21H21N5O2S/c27-20(24-16-3-5-23-12-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h1-3,5,11-13,22H,4,6-10H2,(H,23,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433518
PNG
(CHEMBL2381230)
Show SMILES CN(c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C21H23N5OS/c1-25(16-7-3-2-4-8-16)21-24-18(15-28-21)20(27)23-17-9-5-6-10-19(17)26-13-11-22-12-14-26/h2-10,15,22H,11-14H2,1H3,(H,23,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433506
PNG
(CHEMBL2381243)
Show SMILES Cc1nc2CN(Cc2s1)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C20H22N6OS2/c1-13-22-15-10-26(11-18(15)29-13)20-24-16(12-28-20)19(27)23-14-4-2-3-5-17(14)25-8-6-21-7-9-25/h2-5,12,21H,6-11H2,1H3,(H,23,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433493
PNG
(CHEMBL2381226)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1ccnnc1N1CCNCC1
Show InChI InChI=1S/C21H21N7O3S/c1-31-14-3-2-13-11-28(20(30)15(13)10-14)21-25-17(12-32-21)19(29)24-16-4-5-23-26-18(16)27-8-6-22-7-9-27/h2-5,10,12,22H,6-9,11H2,1H3,(H,23,24,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433495
PNG
(CHEMBL2381113)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H23N5O2S/c31-24(28-21-16-27-11-10-23(21)30-14-12-26-13-15-30)22-17-33-25(29-22)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-11,16-17,26H,12-15H2,(H,28,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433500
PNG
(CHEMBL2381105)
Show SMILES O=C(Nc1cccnc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C21H21N5O2S/c27-20(24-16-2-1-6-23-19(16)26-9-7-22-8-10-26)17-13-29-21(25-17)15-3-4-18-14(12-15)5-11-28-18/h1-4,6,12-13,22H,5,7-11H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433501
PNG
(CHEMBL2381104)
Show SMILES COc1ccc(cc1)-c1cc(N)n(n1)-c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C24H25N7O2S/c1-33-17-8-6-16(7-9-17)19-14-22(25)31(29-19)24-28-20(15-34-24)23(32)27-18-4-2-3-5-21(18)30-12-10-26-11-13-30/h2-9,14-15,26H,10-13,25H2,1H3,(H,27,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433514
PNG
(CHEMBL2381234)
Show SMILES Fc1ccc(F)c2CN(CCc12)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C23H23F2N5OS/c24-17-5-6-18(25)16-13-30(10-7-15(16)17)23-28-20(14-32-23)22(31)27-19-3-1-2-4-21(19)29-11-8-26-9-12-29/h1-6,14,26H,7-13H2,(H,27,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MST2


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MST2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433513
PNG
(CHEMBL2381235)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1CCc2nc[nH]c2C1
Show InChI InChI=1S/C20H23N7OS/c28-19(24-15-3-1-2-4-18(15)26-9-6-21-7-10-26)17-12-29-20(25-17)27-8-5-14-16(11-27)23-13-22-14/h1-4,12-13,21H,5-11H2,(H,22,23)(H,24,28)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433502
PNG
(CHEMBL2381103)
Show SMILES Cn1nc(cc1Nc1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1)-c1ccccc1
Show InChI InChI=1S/C24H25N7OS/c1-30-22(15-19(29-30)17-7-3-2-4-8-17)28-24-27-20(16-33-24)23(32)26-18-9-5-6-10-21(18)31-13-11-25-12-14-31/h2-10,15-16,25H,11-14H2,1H3,(H,26,32)(H,27,28)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433497
PNG
(CHEMBL2381108)
Show SMILES O=C(Nc1ncccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C21H21N5O2S/c27-20(25-19-17(2-1-6-23-19)26-9-7-22-8-10-26)16-13-29-21(24-16)15-3-4-18-14(12-15)5-11-28-18/h1-4,6,12-13,22H,5,7-11H2,(H,23,25,27)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human AKT1


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433492
PNG
(CHEMBL2381227)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnc2ccccc2c1N1CCNCC1
Show InChI InChI=1S/C26H24N6O3S/c1-35-17-7-6-16-14-32(25(34)19(16)12-17)26-30-22(15-36-26)24(33)29-21-13-28-20-5-3-2-4-18(20)23(21)31-10-8-27-9-11-31/h2-7,12-13,15,27H,8-11,14H2,1H3,(H,29,33)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433508
PNG
(CHEMBL2381241)
Show SMILES Cc1ncc2CN(Cc2n1)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C21H23N7OS/c1-14-23-10-15-11-28(12-17(15)24-14)21-26-18(13-30-21)20(29)25-16-4-2-3-5-19(16)27-8-6-22-7-9-27/h2-5,10,13,22H,6-9,11-12H2,1H3,(H,25,29)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433510
PNG
(CHEMBL2381239)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(NC2Cc3ccccc3C2)n1
Show InChI InChI=1S/C23H25N5OS/c29-22(26-19-7-3-4-8-21(19)28-11-9-24-10-12-28)20-15-30-23(27-20)25-18-13-16-5-1-2-6-17(16)14-18/h1-8,15,18,24H,9-14H2,(H,25,27)(H,26,29)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 8.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TSSK2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human NEK2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433505
PNG
(CHEMBL2381244)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-n1ccnc1
Show InChI InChI=1S/C17H18N6OS/c24-16(14-11-25-17(21-14)23-10-7-19-12-23)20-13-3-1-2-4-15(13)22-8-5-18-6-9-22/h1-4,7,10-12,18H,5-6,8-9H2,(H,20,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433519
PNG
(CHEMBL2381229)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(NCc2ccccc2)n1
Show InChI InChI=1S/C21H23N5OS/c27-20(18-15-28-21(25-18)23-14-16-6-2-1-3-7-16)24-17-8-4-5-9-19(17)26-12-10-22-11-13-26/h1-9,15,22H,10-14H2,(H,23,25)(H,24,27)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERK2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human JAK2


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
CaM kinase IV


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CAMK4


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time-dependent inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 30 mins prior to substrate addition measur...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time-dependent inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 30 mins prior to substrate addition m...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human IKKB


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PLK3


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CSNK1D


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human IGF1R


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MET


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433517
PNG
(CHEMBL2381231)
Show SMILES CN(Cc1ccccc1)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C22H25N5OS/c1-26(15-17-7-3-2-4-8-17)22-25-19(16-29-22)21(28)24-18-9-5-6-10-20(18)27-13-11-23-12-14-27/h2-10,16,23H,11-15H2,1H3,(H,24,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433481
PNG
(CHEMBL2381115)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C21H20N6O2S/c28-19(24-16-11-23-6-5-18(16)26-9-7-22-8-10-26)17-13-30-21(25-17)27-12-14-3-1-2-4-15(14)20(27)29/h1-6,11,13,22H,7-10,12H2,(H,24,28)
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n/an/an/an/a 100n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/an/an/a 30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433487
PNG
(CHEMBL2381250)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2cc(n[nH]2)-c2ccccc2)n1
Show InChI InChI=1S/C23H23N7OS/c31-22(25-17-8-4-5-9-20(17)30-12-10-24-11-13-30)19-15-32-23(26-19)27-21-14-18(28-29-21)16-6-2-1-3-7-16/h1-9,14-15,24H,10-13H2,(H,25,31)(H2,26,27,28,29)
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n/an/an/an/a 7.50E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433482
PNG
(CHEMBL2381114)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1
Show InChI InChI=1S/C21H22N6OS/c28-20(24-17-11-23-6-5-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-3-1-2-4-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28)
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n/an/an/an/a 900n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433486
PNG
(CHEMBL2381102)
Show SMILES COc1ccc(cc1)-c1cc(Nc2nc(cs2)C(=O)Nc2ccccc2N2CCNCC2)[nH]n1
Show InChI InChI=1S/C24H25N7O2S/c1-33-17-8-6-16(7-9-17)19-14-22(30-29-19)28-24-27-20(15-34-24)23(32)26-18-4-2-3-5-21(18)31-12-10-25-11-13-31/h2-9,14-15,25H,10-13H2,1H3,(H,26,32)(H2,27,28,29,30)
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n/an/an/an/a 3.75E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433489
PNG
(CHEMBL2381248)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C23H23N5O3S/c1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27/h2-7,12,14,24H,8-11,13H2,1H3,(H,25,29)
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n/an/an/an/a 250n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433491
PNG
(CHEMBL2381238)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1
Show InChI InChI=1S/C22H23N5OS/c28-21(24-18-7-3-4-8-20(18)26-11-9-23-10-12-26)19-15-29-22(25-19)27-13-16-5-1-2-6-17(16)14-27/h1-8,15,23H,9-14H2,(H,24,28)
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n/an/an/an/a 1.40E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433483
PNG
(CHEMBL2381112)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C21H19N5OS2/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19/h1-6,11-13,22H,7-10H2,(H,24,27)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433490
PNG
(CHEMBL2381246)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-n1ncc2ccccc12
Show InChI InChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)
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n/an/an/an/a 750n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433484
PNG
(CHEMBL2381111)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2sccc2c1
Show InChI InChI=1S/C21H19N5OS2/c27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h1-5,10-13,22H,6-9H2,(H,24,27)
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n/an/an/an/a 1.25E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433479
PNG
(CHEMBL2381222)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C20H20N8OS/c29-19(23-15-11-22-6-5-17(15)28-9-7-21-8-10-28)16-12-30-20(24-16)25-18-13-3-1-2-4-14(13)26-27-18/h1-6,11-12,21H,7-10H2,(H,23,29)(H2,24,25,26,27)
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n/an/an/an/a 40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433478
PNG
(CHEMBL2381223)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cc(F)ccc1N1CCNCC1
Show InChI InChI=1S/C23H22FN5O3S/c1-32-16-4-2-14-12-29(22(31)17(14)11-16)23-27-19(13-33-23)21(30)26-18-10-15(24)3-5-20(18)28-8-6-25-7-9-28/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,30)
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n/an/an/an/a 6.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433477
PNG
(CHEMBL2381224)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnc(C)cc1N1CCNCC1
Show InChI InChI=1S/C23H24N6O3S/c1-14-9-20(28-7-5-24-6-8-28)18(11-25-14)26-21(30)19-13-33-23(27-19)29-12-15-3-4-16(32-2)10-17(15)22(29)31/h3-4,9-11,13,24H,5-8,12H2,1-2H3,(H,26,30)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433485
PNG
(CHEMBL2381110)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C21H20N6OS/c28-20(25-17-12-23-5-4-19(17)27-9-7-22-8-10-27)18-13-29-21(26-18)15-1-2-16-14(11-15)3-6-24-16/h1-6,11-13,22,24H,7-10H2,(H,25,28)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433488
PNG
(CHEMBL2381249)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C21H21N7OS/c29-20(23-16-7-3-4-8-18(16)28-11-9-22-10-12-28)17-13-30-21(24-17)25-19-14-5-1-2-6-15(14)26-27-19/h1-8,13,22H,9-12H2,(H,23,29)(H2,24,25,26,27)
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n/an/an/an/a 350n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433480
PNG
(CHEMBL2381221)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-n1ncc2ccccc12
Show InChI InChI=1S/C20H19N7OS/c28-19(24-15-12-22-6-5-18(15)26-9-7-21-8-10-26)16-13-29-20(25-16)27-17-4-2-1-3-14(17)11-23-27/h1-6,11-13,21H,7-10H2,(H,24,28)
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n/an/an/an/a 75n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%