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Compile Data Set for Download or QSAR

Found 211 hits of ec50 data for polymerid = 4500   
Target
(Institution)
LigandTarget
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)
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
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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/an/an/a 8n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091288
PNG
(CHEMBL3582227)
Show SMILES Cn1cc(cn1)-c1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C26H26N6/c1-31-17-21(14-29-31)24-12-22-23-11-20(13-28-26(23)30-25(22)15-27-24)19-7-5-18(6-8-19)16-32-9-3-2-4-10-32/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,28,30)
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n/an/an/an/a 9n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389815
PNG
(CHEMBL2070704)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389820
PNG
(CHEMBL2070699)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1ccccc1F
Show InChI InChI=1S/C17H19FN4O2S/c18-12-6-2-1-5-11(12)14-8-13(22-17(19)24)15(25-14)16(23)21-10-4-3-7-20-9-10/h1-2,5-6,8,10,20H,3-4,7,9H2,(H,21,23)(H3,19,22,24)/t10-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389822
PNG
(CHEMBL2070697)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2S/c18-17(23)21-13-9-14(11-5-2-1-3-6-11)24-15(13)16(22)20-12-7-4-8-19-10-12/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389810
PNG
(CHEMBL2070710)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1F
Show InChI InChI=1S/C17H18F2N4O2S/c18-9-3-4-11(12(19)6-9)14-7-13(23-17(20)25)15(26-14)16(24)22-10-2-1-5-21-8-10/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25)/t10-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389817
PNG
(CHEMBL2070702)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242823
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091302
PNG
(CHEMBL3582223)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cnco1
Show InChI InChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-21-20-11-22(24-14-26-16-31-24)27-13-23(20)29-25(21)28-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,28,29)
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n/an/an/an/a 24n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389806
PNG
(CHEMBL2070714)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(23-18(20)25)16(26-15)17(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389814
PNG
(CHEMBL2070705)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C17H18F2N4O2S/c18-10-4-9(5-11(19)6-10)14-7-13(16(26-14)23-17(20)25)15(24)22-12-2-1-3-21-8-12/h4-7,12,21H,1-3,8H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
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 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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
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 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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91872
PNG
(Chk1_152)
Show SMILES COc1cc2NC(=O)c3ccc(cc3Nc2cc1CC(C)(C)O)-c1ccc(c(OC)c1)[N+]([O-])=O
Show InChI InChI=1S/C25H25N3O6/c1-25(2,30)13-16-10-19-20(12-22(16)33-3)27-24(29)17-7-5-14(9-18(17)26-19)15-6-8-21(28(31)32)23(11-15)34-4/h5-12,26,30H,13H2,1-4H3,(H,27,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation


Bioorg Med Chem Lett 18: 2311-5 (2008)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389804
PNG
(CHEMBL2070716)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-1-4-12(7-11)15-8-14(23-18(20)25)16(26-15)17(24)22-13-5-2-6-21-10-13/h1,3-4,7-8,13,21H,2,5-6,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50222915
PNG
(4'-[5-(4-pyrrolidin-1-ylmethyl-phenylamino)-1H-pyr...)
Show SMILES Oc1ccc(c(O)c1)-c1ccc(cc1)-c1cc(Nc2ccc(CN3CCCC3)cc2)[nH]n1
Show InChI InChI=1S/C26H26N4O2/c31-22-11-12-23(25(32)15-22)19-5-7-20(8-6-19)24-16-26(29-28-24)27-21-9-3-18(4-10-21)17-30-13-1-2-14-30/h3-12,15-16,31-32H,1-2,13-14,17H2,(H2,27,28,29)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Activity at human CHK1 in CA46 cells by histone H3 ELISA assay


J Med Chem 50: 5253-6 (2007)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91859
PNG
(Chk1_136)
Show SMILES COc1cc2NC(=O)c3ccc(cc3Nc2cc1OCc1ccncc1)-c1ccc(c(OC)c1)[N+]([O-])=O
Show InChI InChI=1S/C27H22N4O6/c1-35-24-12-18(4-6-23(24)31(33)34)17-3-5-19-20(11-17)29-21-14-26(37-15-16-7-9-28-10-8-16)25(36-2)13-22(21)30-27(19)32/h3-14,29H,15H2,1-2H3,(H,30,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation


Bioorg Med Chem Lett 18: 2311-5 (2008)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50375271
PNG
(CHEMBL272711)
Show SMILES COc1cc2NC(=O)c3ccc(cc3Nc2cc1CCC(=O)N(C)C)-c1ccc(c(OC)c1)[N+]([O-])=O
Show InChI InChI=1S/C26H26N4O6/c1-29(2)25(31)10-7-17-12-20-21(14-23(17)35-3)28-26(32)18-8-5-15(11-19(18)27-20)16-6-9-22(30(33)34)24(13-16)36-4/h5-6,8-9,11-14,27H,7,10H2,1-4H3,(H,28,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation


Bioorg Med Chem Lett 18: 2311-5 (2008)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091309
PNG
(CHEMBL3582216)
Show SMILES CCN1CCc2sc(cc2C1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)13-8-12-9-14(19)16(18(12)2)15(13)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13?,14?,15?,16?/m0/s1
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091293
PNG
(CHEMBL3582201)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50222916
PNG
(4'-{5-[4-(dimethylamino-methyl)-phenylamino]-2H-py...)
Show SMILES CN(C)Cc1ccc(Nc2cc(n[nH]2)-c2ccc(cc2)-c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C24H24N4O2/c1-28(2)15-16-3-9-19(10-4-16)25-24-14-22(26-27-24)18-7-5-17(6-8-18)21-12-11-20(29)13-23(21)30/h3-14,29-30H,15H2,1-2H3,(H2,25,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Activity at human CHK1 in CA46 cells by histone H3 ELISA assay


J Med Chem 50: 5253-6 (2007)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389812
PNG
(CHEMBL2070708)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1F
Show InChI InChI=1S/C17H18F2N4O2S/c18-11-5-1-4-10(14(11)19)13-7-12(23-17(20)25)15(26-13)16(24)22-9-3-2-6-21-8-9/h1,4-5,7,9,21H,2-3,6,8H2,(H,22,24)(H3,20,23,25)/t9-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50222914
PNG
(4'-[5-(4-cyclopropylaminomethyl-phenylamino)-2H-py...)
Show SMILES Oc1ccc(c(O)c1)-c1ccc(cc1)-c1cc(Nc2ccc(CNC3CC3)cc2)[nH]n1
Show InChI InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Activity at human CHK1 in CA46 cells by histone H3 ELISA assay


J Med Chem 50: 5253-6 (2007)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389813
PNG
(CHEMBL2070706)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C17H18F2N4O2S/c18-10-4-9(5-11(19)6-10)14-7-13(23-17(20)25)15(26-14)16(24)22-12-2-1-3-21-8-12/h4-7,12,21H,1-3,8H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091301
PNG
(CHEMBL3582224)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cncs1
Show InChI InChI=1S/C25H23N5S/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-21-20-11-22(24-14-26-16-31-24)27-13-23(20)29-25(21)28-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,28,29)
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50375267
PNG
(CHEMBL410195)
Show SMILES COc1cc2NC(=O)c3ccc(cc3Nc2cc1O)-c1ccc(c(OC)c1)[N+]([O-])=O
Show InChI InChI=1S/C21H17N3O6/c1-29-19-8-12(4-6-17(19)24(27)28)11-3-5-13-14(7-11)22-15-9-18(25)20(30-2)10-16(15)23-21(13)26/h3-10,22,25H,1-2H3,(H,23,26)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 in H1299 cells assessed as blockade of Cdc25A degradation


Bioorg Med Chem Lett 18: 2311-5 (2008)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50222913
PNG
(4'-{5-[4-(isopropylamino-methyl)-phenylamino]-2H-p...)
Show SMILES CC(C)NCc1ccc(Nc2cc(n[nH]2)-c2ccc(cc2)-c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C25H26N4O2/c1-16(2)26-15-17-3-9-20(10-4-17)27-25-14-23(28-29-25)19-7-5-18(6-8-19)22-12-11-21(30)13-24(22)31/h3-14,16,26,30-31H,15H2,1-2H3,(H2,27,28,29)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Activity at human CHK1 in CA46 cells by histone H3 ELISA assay


J Med Chem 50: 5253-6 (2007)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091315
PNG
(CHEMBL3582212)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCC3(COC3)CC2)cc1
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12?,13-,14?,15-,16?/m0/s1
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
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 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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091287
PNG
(CHEMBL3582228)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cccnc1
Show InChI InChI=1S/C27H25N5/c1-2-11-32(12-3-1)18-19-6-8-20(9-7-19)22-13-24-23-14-25(21-5-4-10-28-15-21)29-17-26(23)31-27(24)30-16-22/h4-10,13-17H,1-3,11-12,18H2,(H,30,31)
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242822
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(2-fluorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1F
Show InChI InChI=1S/C17H19FN4O2S/c18-13-6-2-1-5-11(13)14-8-12(16(25-14)22-17(19)24)15(23)21-10-4-3-7-20-9-10/h1-2,5-6,8,10,20H,3-4,7,9H2,(H,21,23)(H3,19,22,24)/t10-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091318
PNG
(CHEMBL3582209)
Show SMILES FC1CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1?,2?,3-,4-,5+,6?/m1/s1
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50195213
PNG
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-p...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
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n/an/an/an/a 97n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition


Bioorg Med Chem Lett 16: 5907-12 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50035709
PNG
(CHEMBL3359895)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091292
PNG
(CHEMBL3582202)
Show SMILES C[C@H]1CCC[C@@H](C)N1Cc1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1/C25H25N5/c1-16-4-3-5-17(2)30(16)15-18-6-8-19(9-7-18)20-10-23-22-11-21(12-26)27-14-24(22)29-25(23)28-13-20/h6-11,13-14,16-17H,3-5,15H2,1-2H3,(H,28,29)/t16-,17+
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n/an/an/an/a 99n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389823
PNG
(CHEMBL2070707)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1F
Show InChI InChI=1S/C17H18F2N4O2S/c18-12-5-1-4-10(14(12)19)13-7-11(16(26-13)23-17(20)25)15(24)22-9-3-2-6-21-8-9/h1,4-5,7,9,21H,2-3,6,8H2,(H,22,24)(H3,20,23,25)/t9-/m0/s1
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n/an/an/an/a 100n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091300
PNG
(CHEMBL3582225)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1nnco1
Show InChI InChI=1S/C24H22N6O/c1-2-8-30(9-3-1)14-16-4-6-17(7-5-16)18-10-20-19-11-21(24-29-27-15-31-24)25-13-22(19)28-23(20)26-12-18/h4-7,10-13,15H,1-3,8-9,14H2,(H,26,28)
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n/an/an/an/a 103n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091319
PNG
(CHEMBL3582208)
Show SMILES O[C@@H]1CCCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)C1
Show InChI InChI=1S/C12H25O19P3/c1-25-12-10(31-34(22,23)24)7(4(2-13)27-12)28-11-6(15)9(30-33(19,20)21)8(5(3-14)26-11)29-32(16,17)18/h4-15H,2-3H2,1H3,(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,5?,6+,7+,8+,9?,10+,11+,12?/m1/s1
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n/an/an/an/a 118n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50195216
PNG
(3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-y...)
Show SMILES FC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C26H24FN5O/c27-21-5-7-32(8-6-21)15-16-1-3-23-18(9-16)12-25(30-23)22-11-19-10-17(20-13-28-29-14-20)2-4-24(19)31-26(22)33/h1-4,9-14,21,30H,5-8,15H2,(H,28,29)(H,31,33)
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n/an/an/an/a 120n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition


Bioorg Med Chem Lett 16: 5907-12 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091290
PNG
(CHEMBL3582204)
Show SMILES CC1(C)CCCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)C1
Show InChI InChI=1S/C25H25N5/c1-25(2)8-3-9-30(16-25)15-17-4-6-18(7-5-17)19-10-22-21-11-20(12-26)27-14-23(21)29-24(22)28-13-19/h4-7,10-11,13-14H,3,8-9,15-16H2,1-2H3,(H,28,29)
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n/an/an/an/a 128n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50195209
PNG
(6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylm...)
Show SMILES Cn1cc(cn1)-c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C27H27N5O/c1-31-17-22(15-28-31)19-6-8-25-21(12-19)13-23(27(33)30-25)26-14-20-11-18(5-7-24(20)29-26)16-32-9-3-2-4-10-32/h5-8,11-15,17,29H,2-4,9-10,16H2,1H3,(H,30,33)
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n/an/an/an/a 130n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition


Bioorg Med Chem Lett 16: 5907-12 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091294
PNG
(CHEMBL3582200)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C22H20N6/c1-27-5-7-28(8-6-27)18-4-2-3-15(9-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-4,9-11,13-14H,5-8H2,1H3,(H,25,26)
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n/an/an/an/a 133n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091320
PNG
(CHEMBL3582207)
Show SMILES OC1CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C14H29O19P3/c1-2-3-27-14-12(33-36(24,25)26)9(6(4-15)29-14)30-13-8(17)11(32-35(21,22)23)10(7(5-16)28-13)31-34(18,19)20/h6-17H,2-5H2,1H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t6-,7?,8+,9+,10+,11?,12+,13+,14?/m1/s1
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n/an/an/an/a 144n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50091289
PNG
(CHEMBL3582226)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cnoc1
Show InChI InChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-22-21-11-23(20-13-28-31-16-20)26-14-24(21)29-25(22)27-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,27,29)
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n/an/an/an/a 145n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay


J Med Chem 58: 5053-74 (2015)

More data for this
Ligand-Target Pair
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