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PubMed code 17287122

Compile data set for download or QSAR
Found 79 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))
BDBM50204695
PNG
(4'-[6-(4-Hydroxy-cyclohexylmethyl)-1,4-dihydroinde...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)CC1
Show InChI InChI=1S/C28H27N3O2/c32-23-8-6-20(7-9-23)19-2-4-21(5-3-19)27-26-16-22-15-18(1-10-25(22)28(26)30-29-27)17-31-13-11-24(33)12-14-31/h1-10,15,24,32-33H,11-14,16-17H2,(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204707
PNG
(CHEMBL242754 | [3-(4'-hydroxy-biphenyl-4-yl)-1,4-d...)
Show SMILES OC1CCN(CC1)C(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C28H25N3O3/c32-22-8-5-18(6-9-22)17-1-3-19(4-2-17)26-25-16-21-15-20(7-10-24(21)27(25)30-29-26)28(34)31-13-11-23(33)12-14-31/h1-10,15,23,32-33H,11-14,16H2,(H,29,30)
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n/an/a 3.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204697
PNG
(4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)|
Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-
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n/an/a 3.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204722
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES CN(C)CCNC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C27H26N4O2/c1-31(2)14-13-28-27(33)20-9-12-23-21(15-20)16-24-25(29-30-26(23)24)19-5-3-17(4-6-19)18-7-10-22(32)11-8-18/h3-12,15,32H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204698
PNG
(4-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1,...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(15.95,-23.87,;17.28,-23.1,;18.62,-23.87,;19.95,-23.1,;19.93,-21.56,;18.61,-20.79,;17.28,-21.56,;21.26,-20.78,;22.6,-21.54,;23.93,-20.77,;23.92,-19.22,;25.24,-18.45,;26.58,-19.2,;26.59,-20.75,;28.07,-21.22,;28.98,-19.97,;30.46,-19.48,;30.45,-17.92,;28.96,-17.45,;28.06,-18.71,;31.7,-20.37,;31.55,-21.91,;32.8,-22.8,;34.2,-22.17,;34.35,-20.63,;33.1,-19.74,;35.45,-23.07,;36.85,-22.43,;35.3,-24.6,;25.27,-21.53,)|
Show InChI InChI=1S/C24H25N3O3/c28-19-8-6-18(7-9-19)25-13-14-1-10-20-17(11-14)12-21-22(26-27-23(20)21)15-2-4-16(5-3-15)24(29)30/h1-5,10-11,18-19,25,28H,6-9,12-13H2,(H,26,27)(H,29,30)/t18-,19-
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a 6.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204714
PNG
(4'-{6-[(2-hydroxy-ethylamino)-methyl]-1,4-dihydro-...)
Show SMILES OCCNCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C25H23N3O2/c29-12-11-26-15-16-1-10-22-20(13-16)14-23-24(27-28-25(22)23)19-4-2-17(3-5-19)18-6-8-21(30)9-7-18/h1-10,13,26,29-30H,11-12,14-15H2,(H,27,28)
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n/an/a 6.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204715
PNG
(4'-(6-{[(5-methyl-pyrazin-2-ylmethyl)-amino]-methy...)
Show SMILES Cc1cnc(CNCc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)cn1
Show InChI InChI=1S/C29H25N5O/c1-18-14-32-24(17-31-18)16-30-15-19-2-11-26-23(12-19)13-27-28(33-34-29(26)27)22-5-3-20(4-6-22)21-7-9-25(35)10-8-21/h2-12,14,17,30,35H,13,15-16H2,1H3,(H,33,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204696
PNG
(4-(6-(morpholinomethyl)-1,4-dihydroindeno[1,2-c]py...)
Show SMILES OC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN3CCOCC3)ccc-21
Show InChI InChI=1S/C22H21N3O3/c26-22(27)16-4-2-15(3-5-16)20-19-12-17-11-14(13-25-7-9-28-10-8-25)1-6-18(17)21(19)24-23-20/h1-6,11H,7-10,12-13H2,(H,23,24)(H,26,27)
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n/an/a 7.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204702
PNG
(4-(6-(neopentylcarbamoyl)-1,4-dihydroindeno[1,2-c]...)
Show SMILES CC(C)(C)CNC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C23H23N3O3/c1-23(2,3)12-24-21(27)15-8-9-17-16(10-15)11-18-19(25-26-20(17)18)13-4-6-14(7-5-13)22(28)29/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204719
PNG
(4-(6-(((1r,4r)-4-hydroxycyclohexyl)carbamoyl)-1,4-...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(16.94,-33.49,;18.28,-32.72,;19.61,-33.49,;20.95,-32.71,;20.93,-31.18,;19.6,-30.41,;18.28,-31.18,;22.26,-30.4,;23.59,-31.16,;23.6,-32.7,;24.92,-30.39,;24.92,-28.84,;26.24,-28.06,;27.58,-28.82,;27.59,-30.37,;29.07,-30.84,;29.97,-29.59,;31.45,-29.1,;31.44,-27.54,;29.96,-27.06,;29.05,-28.33,;32.7,-29.99,;32.54,-31.52,;33.79,-32.42,;35.2,-31.79,;35.34,-30.25,;34.09,-29.36,;36.45,-32.69,;37.85,-32.05,;36.3,-34.22,;26.26,-31.15,)|
Show InChI InChI=1S/C24H23N3O4/c28-18-8-6-17(7-9-18)25-23(29)15-5-10-19-16(11-15)12-20-21(26-27-22(19)20)13-1-3-14(4-2-13)24(30)31/h1-5,10-11,17-18,28H,6-9,12H2,(H,25,29)(H,26,27)(H,30,31)/t17-,18-
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a 13n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204723
PNG
(4-(6-((neopentylamino)methyl)-1,4-dihydroindeno[1,...)
Show SMILES CC(C)(C)CNCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C23H25N3O2/c1-23(2,3)13-24-12-14-4-9-18-17(10-14)11-19-20(25-26-21(18)19)15-5-7-16(8-6-15)22(27)28/h4-10,24H,11-13H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 15n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204703
PNG
(4-(6-((4-hydroxypiperidin-1-yl)methyl)-1,4-dihydro...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)C(O)=O)c2)CC1
Show InChI InChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204706
PNG
(4-{6-[(cis-4-methyl-cyclohexylamino)-methyl]-1,4-d...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,1.0,(-9.25,-12.15,;-7.92,-11.38,;-7.91,-9.84,;-6.58,-9.08,;-5.24,-9.86,;-5.24,-11.39,;-6.59,-12.16,;-3.91,-9.09,;-2.57,-9.86,;-1.24,-9.09,;-1.24,-7.55,;.09,-6.78,;1.42,-7.54,;1.42,-9.09,;2.9,-9.57,;3.81,-8.32,;5.29,-7.84,;5.3,-6.29,;3.82,-5.8,;2.9,-7.06,;6.54,-8.74,;6.37,-10.28,;7.61,-11.18,;9.02,-10.56,;9.18,-9.02,;7.94,-8.12,;10.27,-11.46,;11.67,-10.84,;10.11,-12.99,;.09,-9.86,)|
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204721
PNG
(4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYD...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(16.02,-1.77,;17.35,-1,;18.68,-1.78,;20.03,-1.01,;20.03,.52,;18.69,1.3,;17.36,.53,;21.36,1.29,;22.7,.52,;24.03,1.29,;24.03,2.83,;25.36,3.6,;26.69,2.84,;26.69,1.29,;28.17,.81,;29.08,2.05,;30.56,2.53,;30.57,4.09,;29.08,4.57,;28.17,3.32,;31.8,1.63,;31.64,.1,;32.88,-.81,;34.29,-.18,;34.45,1.36,;33.2,2.26,;35.54,-1.08,;36.94,-.46,;35.38,-2.62,;25.36,.52,)|
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
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n/an/a 22n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204699
PNG
(4-(6-((4-hydroxypiperidin-1-yl)methyl)-1,4-dihydro...)
Show SMILES NC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN3CCC(O)CC3)ccc-21
Show InChI InChI=1S/C23H24N4O2/c24-23(29)16-4-2-15(3-5-16)21-20-12-17-11-14(1-6-19(17)22(20)26-25-21)13-27-9-7-18(28)8-10-27/h1-6,11,18,28H,7-10,12-13H2,(H2,24,29)(H,25,26)
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n/an/a 29n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204700
PNG
(4-(6-(morpholinomethyl)-1,4-dihydroindeno[1,2-c]py...)
Show SMILES NC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN3CCOCC3)ccc-21
Show InChI InChI=1S/C22H22N4O2/c23-22(27)16-4-2-15(3-5-16)20-19-12-17-11-14(13-26-7-9-28-10-8-26)1-6-18(17)21(19)25-24-20/h1-6,11H,7-10,12-13H2,(H2,23,27)(H,24,25)
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n/an/a 69n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204711
PNG
(4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-1,4...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(-9.65,-1.94,;-8.31,-1.18,;-6.98,-1.95,;-5.64,-1.18,;-5.64,.35,;-6.97,1.13,;-8.3,.36,;-4.3,1.12,;-2.97,.35,;-1.64,1.11,;-1.63,2.66,;-.31,3.43,;1.03,2.66,;1.03,1.11,;2.5,.64,;3.42,1.88,;4.9,2.36,;4.9,3.92,;3.42,4.4,;2.5,3.14,;6.14,1.46,;5.97,-.07,;7.21,-.98,;8.62,-.35,;9.87,-1.26,;8.78,1.19,;7.54,2.09,;-.3,.34,)|
Show InChI InChI=1S/C24H27N3O/c1-15-2-7-19(8-3-15)25-14-16-4-11-21-18(12-16)13-22-23(26-27-24(21)22)17-5-9-20(28)10-6-17/h4-6,9-12,15,19,25,28H,2-3,7-8,13-14H2,1H3,(H,26,27)/t15-,19-
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n/an/a 124n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204729
PNG
(CHEMBL397233 | [3-(4-fluoro-phenyl)-1,4-dihydro-in...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(F)cc2)c1 |wU:4.7,1.0,(-10,-1.04,;-8.66,-.28,;-8.65,1.26,;-7.32,2.02,;-5.99,1.24,;-5.99,-.29,;-7.33,-1.06,;-4.65,2.01,;-3.32,1.24,;-1.99,2.01,;-1.98,3.55,;-.66,4.32,;.68,3.56,;.68,2.01,;2.15,1.53,;3.07,2.78,;4.55,3.26,;4.55,4.81,;3.07,5.3,;2.15,4.04,;5.79,2.36,;5.62,.82,;6.86,-.08,;8.27,.54,;9.52,-.36,;8.43,2.08,;7.19,2.98,;-.65,1.24,)|
Show InChI InChI=1S/C24H26FN3/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-18(12-16)13-22-23(27-28-24(21)22)17-5-7-19(25)8-6-17/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)/t15-,20+
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n/an/a 459n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204692
PNG
((1r,4r)-N-((3-(4-chlorophenyl)-1,4-dihydroindeno[1...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(Cl)cc2)c1 |wU:4.7,wD:1.0,(14.86,-11.88,;16.2,-11.11,;17.53,-11.89,;18.87,-11.12,;18.88,-9.59,;17.54,-8.81,;16.21,-9.58,;20.21,-8.82,;21.54,-9.59,;22.87,-8.82,;22.88,-7.28,;24.2,-6.51,;25.54,-7.27,;25.54,-8.82,;27.01,-9.3,;27.93,-8.06,;29.41,-7.58,;29.41,-6.02,;27.93,-5.54,;27.01,-6.8,;30.65,-8.48,;30.48,-10.01,;31.73,-10.92,;33.13,-10.29,;34.38,-11.2,;33.29,-8.75,;32.05,-7.85,;24.21,-9.6,)|
Show InChI InChI=1S/C24H26ClN3/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-18(12-16)13-22-23(27-28-24(21)22)17-5-7-19(25)8-6-17/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)/t15-,20-
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n/an/a 481n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204704
PNG
(1-(4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CC(C)=O)cc2)c1 |wU:4.7,wD:1.0,(-.88,-5.98,;.45,-5.22,;1.78,-5.99,;3.12,-5.23,;3.12,-3.7,;1.79,-2.92,;.46,-3.68,;4.46,-2.93,;5.79,-3.7,;7.13,-2.94,;7.13,-1.39,;8.45,-.62,;9.79,-1.39,;9.79,-2.94,;11.26,-3.41,;12.17,-2.16,;13.65,-1.68,;13.65,-.13,;12.18,.33,;11.26,-.9,;14.99,-2.42,;15.02,-3.96,;16.36,-4.7,;17.68,-3.91,;19.03,-4.65,;20.35,-3.86,;21.69,-4.6,;20.32,-2.32,;17.65,-2.37,;16.31,-1.63,;8.45,-3.71,)|
Show InChI InChI=1S/C27H31N3O/c1-17-3-10-23(11-4-17)28-16-20-7-12-24-22(14-20)15-25-26(29-30-27(24)25)21-8-5-19(6-9-21)13-18(2)31/h5-9,12,14,17,23,28H,3-4,10-11,13,15-16H2,1-2H3,(H,29,30)/t17-,23-
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n/an/a 497n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204716
PNG
(4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-1,4...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)S(N)(=O)=O)c1 |wU:4.7,wD:1.0,(-9.56,-2.9,;-8.22,-2.14,;-6.89,-2.91,;-5.55,-2.14,;-5.54,-.62,;-6.89,.16,;-8.21,-.6,;-4.22,.15,;-2.88,-.62,;-1.55,.15,;-1.55,1.7,;-.22,2.47,;1.11,1.71,;1.11,.15,;2.58,-.32,;3.5,.92,;4.98,1.4,;4.98,2.95,;3.5,3.44,;2.58,2.18,;6.22,.5,;6.06,-1.04,;7.3,-1.94,;8.7,-1.31,;8.86,.22,;7.62,1.12,;9.95,-2.22,;11.19,-3.12,;9.05,-3.47,;10.85,-.98,;-.22,-.62,)|
Show InChI InChI=1S/C24H28N4O2S/c1-15-2-7-19(8-3-15)26-14-16-4-11-21-18(12-16)13-22-23(27-28-24(21)22)17-5-9-20(10-6-17)31(25,29)30/h4-6,9-12,15,19,26H,2-3,7-8,13-14H2,1H3,(H,27,28)(H2,25,29,30)/t15-,19-
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n/an/a 535n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204712
PNG
(CHEMBL242735 | methyl 4-(6-(((1r,4r)-4-methylcyclo...)
Show SMILES COC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN[C@H]3CC[C@H](C)CC3)ccc-21 |wU:21.22,wD:24.26,(39.09,-50.32,;37.84,-49.42,;36.43,-50.05,;36.27,-51.58,;35.19,-49.14,;33.78,-49.77,;32.54,-48.86,;32.7,-47.33,;34.1,-46.7,;35.35,-47.6,;31.46,-46.43,;31.46,-44.87,;29.98,-44.39,;29.07,-45.64,;29.98,-46.91,;29.07,-48.15,;27.59,-47.67,;26.26,-48.44,;24.93,-47.67,;23.59,-48.44,;22.26,-47.67,;20.93,-48.44,;20.92,-49.98,;19.58,-50.74,;18.25,-49.97,;16.91,-50.73,;18.26,-48.43,;19.59,-47.66,;24.93,-46.13,;26.26,-45.36,;27.59,-46.12,)|
Show InChI InChI=1S/C26H29N3O2/c1-16-3-10-21(11-4-16)27-15-17-5-12-22-20(13-17)14-23-24(28-29-25(22)23)18-6-8-19(9-7-18)26(30)31-2/h5-9,12-13,16,21,27H,3-4,10-11,14-15H2,1-2H3,(H,28,29)/t16-,21-
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n/an/a 602n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204727
PNG
((4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-1,...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CO)cc2)c1 |wU:4.7,wD:1.0,(-8.3,-29.74,;-6.96,-28.97,;-5.63,-29.75,;-4.29,-28.98,;-4.28,-27.45,;-5.62,-26.67,;-6.95,-27.43,;-2.95,-26.68,;-1.62,-27.45,;-.28,-26.68,;-.28,-25.14,;1.05,-24.37,;2.38,-25.13,;2.38,-26.68,;3.86,-27.16,;4.77,-25.91,;6.25,-25.43,;6.25,-23.88,;4.77,-23.39,;3.85,-24.65,;7.49,-26.34,;7.33,-27.87,;8.57,-28.77,;9.98,-28.15,;11.22,-29.05,;12.63,-28.43,;10.14,-26.61,;8.89,-25.71,;1.05,-27.45,)|
Show InChI InChI=1S/C25H29N3O/c1-16-2-9-21(10-3-16)26-14-18-6-11-22-20(12-18)13-23-24(27-28-25(22)23)19-7-4-17(15-29)5-8-19/h4-8,11-12,16,21,26,29H,2-3,9-10,13-15H2,1H3,(H,27,28)/t16-,21-
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204701
PNG
((1r,4r)-N-((3-(4-fluorophenyl)-1,4-dihydroindeno[1...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(F)cc2)c1 |wU:4.7,wD:1.0,(13.88,-1.68,;15.21,-.92,;16.54,-1.69,;17.88,-.93,;17.89,.6,;16.55,1.38,;15.22,.62,;19.22,1.37,;20.55,.6,;21.89,1.37,;21.89,2.91,;23.22,3.68,;24.55,2.92,;24.55,1.37,;26.03,.89,;26.94,2.14,;28.42,2.62,;28.42,4.18,;26.94,4.66,;26.03,3.4,;29.66,1.72,;29.5,.19,;30.74,-.72,;32.15,-.1,;33.39,-1,;32.31,1.44,;31.06,2.34,;23.22,.6,)|
Show InChI InChI=1S/C24H26FN3/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-18(12-16)13-22-23(27-28-24(21)22)17-5-7-19(25)8-6-17/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)/t15-,20-
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n/an/a 814n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204718
PNG
((1r,4r)-4-methyl-N-((3-p-tolyl-1,4-dihydroindeno[1...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(C)cc2)c1 |wU:4.7,wD:1.0,(17.31,-30.76,;18.65,-30,;19.98,-30.77,;21.32,-30.01,;21.33,-28.47,;19.99,-27.7,;18.66,-28.46,;22.66,-27.71,;23.99,-28.48,;25.33,-27.71,;25.33,-26.16,;26.66,-25.39,;27.99,-26.16,;27.99,-27.71,;29.47,-28.19,;30.38,-26.94,;31.86,-26.46,;31.86,-24.9,;30.38,-24.42,;29.47,-25.68,;33.1,-27.36,;32.94,-28.89,;34.18,-29.8,;35.59,-29.17,;36.84,-30.08,;35.75,-27.64,;34.5,-26.74,;26.66,-28.48,)|
Show InChI InChI=1S/C25H29N3/c1-16-3-8-19(9-4-16)24-23-14-20-13-18(7-12-22(20)25(23)28-27-24)15-26-21-10-5-17(2)6-11-21/h3-4,7-9,12-13,17,21,26H,5-6,10-11,14-15H2,1-2H3,(H,27,28)/t17-,21-
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n/an/a 966n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204710
PNG
((1r,4r)-N-((3-(4-(aminomethyl)phenyl)-1,4-dihydroi...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CN)cc2)c1 |wU:4.7,wD:1.0,(18.45,-13.78,;19.79,-13.01,;21.12,-13.78,;22.46,-13.02,;22.47,-11.49,;21.12,-10.72,;19.79,-11.48,;23.79,-10.72,;25.13,-11.49,;26.45,-10.72,;26.46,-9.18,;27.79,-8.41,;29.12,-9.17,;29.12,-10.72,;30.59,-11.2,;31.51,-9.96,;32.99,-9.47,;32.99,-7.92,;31.51,-7.44,;30.59,-8.69,;34.23,-10.38,;34.07,-11.91,;35.31,-12.82,;36.71,-12.19,;37.96,-13.09,;39.36,-12.47,;36.87,-10.65,;35.63,-9.76,;27.79,-11.49,)|
Show InChI InChI=1S/C25H30N4/c1-16-2-9-21(10-3-16)27-15-18-6-11-22-20(12-18)13-23-24(28-29-25(22)23)19-7-4-17(14-26)5-8-19/h4-8,11-12,16,21,27H,2-3,9-10,13-15,26H2,1H3,(H,28,29)/t16-,21-
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n/an/a 1.03E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204709
PNG
(4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-1,4...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(N)cc2)c1 |wU:4.7,wD:1.0,(-9.34,-20.62,;-8.01,-19.86,;-6.68,-20.63,;-5.34,-19.87,;-5.33,-18.33,;-6.67,-17.56,;-8,-18.32,;-4,-17.57,;-2.67,-18.34,;-1.33,-17.57,;-1.33,-16.02,;-0,-15.25,;1.33,-16.02,;1.33,-17.57,;2.81,-18.05,;3.72,-16.8,;5.2,-16.32,;5.2,-14.76,;3.72,-14.28,;2.8,-15.54,;6.44,-17.22,;6.28,-18.75,;7.52,-19.66,;8.93,-19.03,;10.17,-19.94,;9.08,-17.5,;7.84,-16.6,;-0,-18.34,)|
Show InChI InChI=1S/C24H28N4/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-18(12-16)13-22-23(27-28-24(21)22)17-5-7-19(25)8-6-17/h4-8,11-12,15,20,26H,2-3,9-10,13-14,25H2,1H3,(H,27,28)/t15-,20-
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n/an/a 1.04E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a 1.32E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SGK by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204724
PNG
((1r,4r)-4-methyl-N-((3-phenyl-1,4-dihydroindeno[1,...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccccc2)c1 |wU:4.7,wD:1.0,(-8.47,-11.13,;-7.14,-10.37,;-5.81,-11.14,;-4.47,-10.38,;-4.46,-8.84,;-5.8,-8.07,;-7.13,-8.83,;-3.13,-8.08,;-1.8,-8.85,;-.46,-8.08,;-.46,-6.53,;.87,-5.76,;2.2,-6.53,;2.2,-8.08,;3.67,-8.56,;4.59,-7.31,;6.07,-6.83,;6.07,-5.27,;4.59,-4.79,;3.67,-6.05,;7.31,-7.73,;7.14,-9.26,;8.39,-10.17,;9.79,-9.54,;9.95,-8,;8.71,-7.11,;.87,-8.85,)|
Show InChI InChI=1S/C24H27N3/c1-16-7-10-20(11-8-16)25-15-17-9-12-21-19(13-17)14-22-23(26-27-24(21)22)18-5-3-2-4-6-18/h2-6,9,12-13,16,20,25H,7-8,10-11,14-15H2,1H3,(H,26,27)/t16-,20-
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n/an/a 1.47E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a 1.58E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AKT by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204708
PNG
((1r,4r)-N-((3-(4-ethoxyphenyl)-1,4-dihydroindeno[1...)
Show SMILES CCOc1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN[C@H]3CC[C@H](C)CC3)ccc-21 |wU:20.21,wD:23.25,(13.23,-40.56,;11.98,-39.65,;10.58,-40.28,;9.33,-39.37,;7.92,-40,;6.68,-39.09,;6.85,-37.56,;8.25,-36.94,;9.49,-37.83,;5.61,-36.66,;5.61,-35.1,;4.13,-34.62,;3.21,-35.88,;4.12,-37.14,;3.21,-38.39,;1.74,-37.91,;.4,-38.68,;-.93,-37.91,;-2.26,-38.67,;-3.6,-37.9,;-4.93,-38.67,;-4.93,-40.21,;-6.27,-40.97,;-7.61,-40.2,;-8.94,-40.96,;-7.6,-38.66,;-6.27,-37.9,;-.93,-36.36,;.4,-35.59,;1.74,-36.36,)|
Show InChI InChI=1S/C26H31N3O/c1-3-30-22-11-7-19(8-12-22)25-24-15-20-14-18(6-13-23(20)26(24)29-28-25)16-27-21-9-4-17(2)5-10-21/h6-8,11-14,17,21,27H,3-5,9-10,15-16H2,1-2H3,(H,28,29)/t17-,21-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204717
PNG
(2-(4-(6-(((1s,4s)-4-methylcyclohexylamino)methyl)-...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CC#N)cc2)c1 |wU:4.7,1.0,(20.38,-23.67,;21.71,-22.91,;21.73,-21.37,;23.05,-20.61,;24.39,-21.39,;24.38,-22.92,;23.05,-23.67,;25.72,-20.62,;27.05,-21.39,;28.38,-20.62,;28.39,-19.07,;29.71,-18.31,;31.05,-19.07,;31.05,-20.62,;32.52,-21.1,;33.44,-19.85,;34.91,-19.37,;34.92,-17.82,;33.43,-17.34,;32.52,-18.59,;36.16,-20.27,;36,-21.8,;37.24,-22.71,;38.64,-22.08,;39.89,-22.98,;41.29,-22.35,;42.69,-21.72,;38.8,-20.55,;37.55,-19.65,;29.72,-21.39,)|
Show InChI InChI=1S/C26H28N4/c1-17-2-9-22(10-3-17)28-16-19-6-11-23-21(14-19)15-24-25(29-30-26(23)24)20-7-4-18(5-8-20)12-13-27/h4-8,11,14,17,22,28H,2-3,9-10,12,15-16H2,1H3,(H,29,30)/t17-,22+
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n/an/a 1.88E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204720
PNG
((1r,4r)-4-methyl-N-((3-(4-(trifluoromethoxy)phenyl...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(OC(F)(F)F)cc2)c1 |wU:4.7,wD:1.0,(18.66,-40.79,;20,-40.03,;21.33,-40.8,;22.67,-40.04,;22.67,-38.5,;21.33,-37.72,;20.01,-38.49,;24.01,-37.73,;25.34,-38.5,;26.67,-37.74,;26.68,-36.19,;28,-35.42,;29.34,-36.19,;29.34,-37.74,;30.81,-38.21,;31.73,-36.97,;33.21,-36.49,;33.21,-34.93,;31.73,-34.45,;30.81,-35.71,;34.45,-37.39,;34.28,-38.92,;35.53,-39.83,;36.93,-39.2,;38.18,-40.11,;39.59,-39.48,;40.34,-40.81,;38.8,-38.14,;41,-38.87,;37.09,-37.66,;35.85,-36.76,;28.01,-38.51,)|
Show InChI InChI=1S/C25H26F3N3O/c1-15-2-7-19(8-3-15)29-14-16-4-11-21-18(12-16)13-22-23(30-31-24(21)22)17-5-9-20(10-6-17)32-25(26,27)28/h4-6,9-12,15,19,29H,2-3,7-8,13-14H2,1H3,(H,30,31)/t15-,19-
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n/an/a 2.04E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204728
PNG
(4-(6-(((1r,4r)-4-hydroxycyclohexylamino)methyl)-1,...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(cc2)C(=O)NS(=O)(=O)c2ccccc2)c1 |wU:4.7,wD:1.0,(-8.65,-24.5,;-7.32,-23.73,;-5.99,-24.49,;-4.65,-23.74,;-4.64,-22.2,;-5.98,-21.43,;-7.3,-22.19,;-3.31,-21.44,;-1.98,-22.2,;-.65,-21.44,;-.64,-19.89,;.68,-19.12,;2.02,-19.88,;2.02,-21.44,;3.49,-21.92,;4.41,-20.67,;3.49,-19.41,;4.4,-18.16,;5.88,-18.64,;5.88,-20.19,;7.13,-21.09,;6.97,-22.62,;8.21,-23.52,;9.61,-22.9,;9.77,-21.37,;8.52,-20.47,;10.86,-23.8,;10.7,-25.33,;12.26,-23.17,;13.51,-24.07,;12.61,-25.31,;14.4,-22.83,;14.75,-24.98,;14.58,-26.5,;15.83,-27.4,;17.24,-26.77,;17.39,-25.23,;16.14,-24.34,;.69,-22.21,)|
Show InChI InChI=1S/C30H30N4O4S/c35-24-13-11-23(12-14-24)31-18-19-6-15-26-22(16-19)17-27-28(32-33-29(26)27)20-7-9-21(10-8-20)30(36)34-39(37,38)25-4-2-1-3-5-25/h1-10,15-16,23-24,31,35H,11-14,17-18H2,(H,32,33)(H,34,36)/t23-,24-
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n/an/a 3.06E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a 4.43E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AKT by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
MAP/microtubule affinity-regulating kinase 2


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a 4.59E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of EMK by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204725
PNG
(CHEMBL243399 | N-(4-(6-(((1r,4r)-4-methylcyclohexy...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(NC(C)=O)cc2)c1 |wU:4.7,wD:1.0,(-9.6,-13.62,;-8.27,-12.85,;-6.93,-13.62,;-5.6,-12.86,;-5.59,-11.33,;-6.94,-10.55,;-8.26,-11.31,;-4.26,-10.56,;-2.93,-11.33,;-1.6,-10.56,;-1.6,-9.02,;-.27,-8.25,;1.07,-9.01,;1.07,-10.56,;2.54,-11.04,;3.45,-9.79,;4.94,-9.31,;4.94,-7.76,;3.45,-7.28,;2.54,-8.53,;6.17,-10.21,;6.01,-11.75,;7.25,-12.65,;8.66,-12.03,;9.9,-12.93,;11.31,-12.3,;12.55,-13.21,;11.47,-10.77,;8.82,-10.49,;7.57,-9.6,;-.26,-11.33,)|
Show InChI InChI=1S/C26H30N4O/c1-16-3-8-21(9-4-16)27-15-18-5-12-23-20(13-18)14-24-25(29-30-26(23)24)19-6-10-22(11-7-19)28-17(2)31/h5-7,10-13,16,21,27H,3-4,8-9,14-15H2,1-2H3,(H,28,31)(H,29,30)/t16-,21-
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n/an/a 4.83E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Protein kinase C, gamma


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKCgamma by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204705
PNG
(CHEMBL396536 | N,N-dimethyl-4-(6-(((1r,4r)-4-methy...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)N(C)C)c1 |wU:4.7,wD:1.0,(-8.72,-50.59,;-7.38,-49.83,;-6.05,-50.6,;-4.71,-49.84,;-4.7,-48.3,;-6.04,-47.53,;-7.37,-48.29,;-3.37,-47.54,;-2.04,-48.31,;-.7,-47.54,;-.7,-45.99,;.63,-45.22,;1.96,-45.99,;1.96,-47.54,;3.44,-48.02,;4.35,-46.77,;5.83,-46.29,;5.83,-44.73,;4.35,-44.25,;3.43,-45.51,;7.07,-47.19,;6.91,-48.72,;8.15,-49.63,;9.56,-49,;9.72,-47.47,;8.47,-46.57,;10.8,-49.91,;10.64,-51.44,;12.21,-49.28,;.63,-48.31,)|
Show InChI InChI=1S/C26H32N4/c1-17-4-9-21(10-5-17)27-16-18-6-13-23-20(14-18)15-24-25(28-29-26(23)24)19-7-11-22(12-8-19)30(2)3/h6-8,11-14,17,21,27H,4-5,9-10,15-16H2,1-3H3,(H,28,29)/t17-,21-
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n/an/a 5.26E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204726
PNG
(2-(4-(6-(((1s,4s)-4-methylcyclohexylamino)methyl)-...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CC(O)=O)cc2)c1 |wU:4.7,1.0,(-8.65,-36.79,;-7.31,-36.02,;-7.29,-34.48,;-5.97,-33.72,;-4.64,-34.5,;-4.65,-36.03,;-5.98,-36.79,;-3.3,-33.73,;-1.98,-34.5,;-.64,-33.73,;-.63,-32.19,;.69,-31.42,;2.02,-32.18,;2.03,-33.73,;3.5,-34.21,;4.41,-32.97,;5.89,-32.48,;5.89,-30.93,;4.41,-30.45,;3.5,-31.7,;7.14,-33.38,;6.98,-34.92,;8.21,-35.82,;9.62,-35.2,;10.87,-36.09,;12.27,-35.46,;13.52,-36.36,;12.42,-33.93,;9.78,-33.66,;8.53,-32.76,;.7,-34.5,)|
Show InChI InChI=1S/C26H29N3O2/c1-16-2-9-21(10-3-16)27-15-18-6-11-22-20(12-18)14-23-25(28-29-26(22)23)19-7-4-17(5-8-19)13-24(30)31/h4-8,11-12,16,21,27H,2-3,9-10,13-15H2,1H3,(H,28,29)(H,30,31)/t16-,21+
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n/an/a 6.47E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a 8.09E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Aur1 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204713
PNG
(CHEMBL390627 | N-(2-hydroxyethyl)-4-(6-(((1r,4r)-4...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(cc2)S(=O)(=O)NCCO)c1 |wU:4.7,wD:1.0,(16.56,-3.78,;17.89,-3.01,;19.22,-3.78,;20.56,-3.02,;20.57,-1.49,;19.22,-.72,;17.9,-1.48,;21.9,-.72,;23.23,-1.49,;24.56,-.72,;24.56,.82,;25.89,1.59,;27.23,.83,;27.23,-.73,;28.7,-1.2,;29.61,.04,;28.7,1.31,;29.61,2.56,;31.1,2.08,;31.09,.53,;32.33,-.38,;32.17,-1.91,;33.41,-2.82,;34.82,-2.19,;34.98,-.65,;33.73,.24,;36.06,-3.09,;35.16,-4.34,;36.97,-1.85,;37.3,-4,;38.71,-3.37,;39.95,-4.28,;41.36,-3.65,;25.89,-1.5,)|
Show InChI InChI=1S/C26H32N4O3S/c1-17-2-7-21(8-3-17)27-16-18-4-11-23-20(14-18)15-24-25(29-30-26(23)24)19-5-9-22(10-6-19)34(32,33)28-12-13-31/h4-6,9-11,14,17,21,27-28,31H,2-3,7-8,12-13,15-16H2,1H3,(H,29,30)/t17-,21-
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n/an/a 8.74E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a 1.03E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SGK by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Protein kinase C, gamma


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>3.30E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKCgamma by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKA by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKCdelta by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKA by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK2 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ERK2 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SRC by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDC2 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKCdelta by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
MAP/microtubule affinity-regulating kinase 2


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of EMK by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MARKAP2 kinase by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDC2 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SRC by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ERK2 by radiometric assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204695
PNG
(4'-[6-(4-Hydroxy-cyclohexylmethyl)-1,4-dihydroinde...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)CC1
Show InChI InChI=1S/C28H27N3O2/c32-23-8-6-20(7-9-23)19-2-4-21(5-3-19)27-26-16-22-15-18(1-10-25(22)28(26)30-29-27)17-31-13-11-24(33)12-14-31/h1-10,15,24,32-33H,11-14,16-17H2,(H,29,30)
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n/an/an/an/a 4.70E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cell proliferation in human HeLa cells by MTS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204707
PNG
(CHEMBL242754 | [3-(4'-hydroxy-biphenyl-4-yl)-1,4-d...)
Show SMILES OC1CCN(CC1)C(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C28H25N3O3/c32-22-8-5-18(6-9-22)17-1-3-19(4-2-17)26-25-16-21-15-20(7-10-24(21)27(25)30-29-26)28(34)31-13-11-23(33)12-14-31/h1-10,15,23,32-33H,11-14,16H2,(H,29,30)
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n/an/an/an/a 2.50E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204698
PNG
(4-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1,...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(15.95,-23.87,;17.28,-23.1,;18.62,-23.87,;19.95,-23.1,;19.93,-21.56,;18.61,-20.79,;17.28,-21.56,;21.26,-20.78,;22.6,-21.54,;23.93,-20.77,;23.92,-19.22,;25.24,-18.45,;26.58,-19.2,;26.59,-20.75,;28.07,-21.22,;28.98,-19.97,;30.46,-19.48,;30.45,-17.92,;28.96,-17.45,;28.06,-18.71,;31.7,-20.37,;31.55,-21.91,;32.8,-22.8,;34.2,-22.17,;34.35,-20.63,;33.1,-19.74,;35.45,-23.07,;36.85,-22.43,;35.3,-24.6,;25.27,-21.53,)|
Show InChI InChI=1S/C24H25N3O3/c28-19-8-6-18(7-9-19)25-13-14-1-10-20-17(11-14)12-21-22(26-27-23(20)21)15-2-4-16(5-3-15)24(29)30/h1-5,10-11,18-19,25,28H,6-9,12-13H2,(H,26,27)(H,29,30)/t18-,19-
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204715
PNG
(4'-(6-{[(5-methyl-pyrazin-2-ylmethyl)-amino]-methy...)
Show SMILES Cc1cnc(CNCc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)cn1
Show InChI InChI=1S/C29H25N5O/c1-18-14-32-24(17-31-18)16-30-15-19-2-11-26-23(12-19)13-27-28(33-34-29(26)27)22-5-3-20(4-6-22)21-7-9-25(35)10-8-21/h2-12,14,17,30,35H,13,15-16H2,1H3,(H,33,34)
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n/an/an/an/a 4.00E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/an/an/a 2.82E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cell proliferation in human HeLa cells by MTS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204695
PNG
(4'-[6-(4-Hydroxy-cyclohexylmethyl)-1,4-dihydroinde...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)CC1
Show InChI InChI=1S/C28H27N3O2/c32-23-8-6-20(7-9-23)19-2-4-21(5-3-19)27-26-16-22-15-18(1-10-25(22)28(26)30-29-27)17-31-13-11-24(33)12-14-31/h1-10,15,24,32-33H,11-14,16-17H2,(H,29,30)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of G2/M cell population in human H1299 cells by FACS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/an/an/a 2.52E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204703
PNG
(4-(6-((4-hydroxypiperidin-1-yl)methyl)-1,4-dihydro...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)C(O)=O)c2)CC1
Show InChI InChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204697
PNG
(4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)|
Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-
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n/an/an/an/a>1.00E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of G2/M cell population in human H1299 cells by FACS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204696
PNG
(4-(6-(morpholinomethyl)-1,4-dihydroindeno[1,2-c]py...)
Show SMILES OC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN3CCOCC3)ccc-21
Show InChI InChI=1S/C22H21N3O3/c26-22(27)16-4-2-15(3-5-16)20-19-12-17-11-14(13-25-7-9-28-10-8-25)1-6-18(17)21(19)24-23-20/h1-6,11H,7-10,12-13H2,(H,23,24)(H,26,27)
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204707
PNG
(CHEMBL242754 | [3-(4'-hydroxy-biphenyl-4-yl)-1,4-d...)
Show SMILES OC1CCN(CC1)C(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C28H25N3O3/c32-22-8-5-18(6-9-22)17-1-3-19(4-2-17)26-25-16-21-15-20(7-10-24(21)27(25)30-29-26)28(34)31-13-11-23(33)12-14-31/h1-10,15,23,32-33H,11-14,16H2,(H,29,30)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of G2/M cell population in human H1299 cells by FACS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204719
PNG
(4-(6-(((1r,4r)-4-hydroxycyclohexyl)carbamoyl)-1,4-...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(16.94,-33.49,;18.28,-32.72,;19.61,-33.49,;20.95,-32.71,;20.93,-31.18,;19.6,-30.41,;18.28,-31.18,;22.26,-30.4,;23.59,-31.16,;23.6,-32.7,;24.92,-30.39,;24.92,-28.84,;26.24,-28.06,;27.58,-28.82,;27.59,-30.37,;29.07,-30.84,;29.97,-29.59,;31.45,-29.1,;31.44,-27.54,;29.96,-27.06,;29.05,-28.33,;32.7,-29.99,;32.54,-31.52,;33.79,-32.42,;35.2,-31.79,;35.34,-30.25,;34.09,-29.36,;36.45,-32.69,;37.85,-32.05,;36.3,-34.22,;26.26,-31.15,)|
Show InChI InChI=1S/C24H23N3O4/c28-18-8-6-17(7-9-18)25-23(29)15-5-10-19-16(11-15)12-20-21(26-27-22(19)20)13-1-3-14(4-2-13)24(30)31/h1-5,10-11,17-18,28H,6-9,12H2,(H,25,29)(H,26,27)(H,30,31)/t17-,18-
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/an/an/a>1.00E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of G2/M cell population in human H1299 cells by FACS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204693
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
Show InChI InChI=1S/C29H22N4O2/c34-24-8-5-20(6-9-24)19-1-3-21(4-2-19)27-26-16-23-15-22(7-10-25(23)28(26)33-32-27)29(35)31-17-18-11-13-30-14-12-18/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of G2/M cell population in human H1299 cells by FACS assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204697
PNG
(4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)|
Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-
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n/an/an/an/a 2.30E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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n/an/an/an/a 2.10n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204700
PNG
(4-(6-(morpholinomethyl)-1,4-dihydroindeno[1,2-c]py...)
Show SMILES NC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN3CCOCC3)ccc-21
Show InChI InChI=1S/C22H22N4O2/c23-22(27)16-4-2-15(3-5-16)20-19-12-17-11-14(13-26-7-9-28-10-8-26)1-6-18(17)21(19)25-24-20/h1-6,11H,7-10,12-13H2,(H2,23,27)(H,24,25)
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%