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Compile Data Set for Download or QSAR

Found 161 hits Enz. Inhib. hit(s) with Target = 'TAK1/TAB1' AND taxid = 9606   
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
TAK1/TAB1


(Homo sapiens (Human))
BDBM50341519
PNG
((S)-3-(4-(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl...)
Show SMILES CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1
Show InChI InChI=1S/C26H31N7O2/c1-27-24-16-28-15-23(30-24)19-13-22(26(35)29-14-19)31-25(34)18-6-8-20(9-7-18)33-12-4-5-21(33)17-32-10-2-3-11-32/h6-9,13-16,21H,2-5,10-12,17H2,1H3,(H,27,30)(H,29,35)(H,31,34)/t21-/m0/s1
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860n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TAK1


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50258424
PNG
(CHEMBL494221 | trans-4-(3-(3-(trifluoromethyl)phen...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ccc2nnc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C18H18F3N5O/c19-18(20,21)12-3-1-2-11(10-12)17-24-23-16-9-8-15(25-26(16)17)22-13-4-6-14(27)7-5-13/h1-3,8-10,13-14,27H,4-7H2,(H,22,25)/t13-,14-
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>4.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of MAP3K7 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/s2
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n/an/a 8.10n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin) expressed in sf9 cells assessed as 32P level incorporation into myelin basic protein incubated for 5 mins at 30 d...


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438223
PNG
(CHEMBL2407758)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)
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n/an/a 10n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/s2
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n/an/a 11n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438224
PNG
(CHEMBL2407759)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
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n/an/a 12n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438335
PNG
(CHEMBL2408610)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2cc(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C22H20N6O2S/c23-22-20-16(8-19(30-20)15-2-1-3-18-21(15)31-27-26-18)17(10-24-22)12-9-25-28(11-12)13-4-6-14(29)7-5-13/h1-3,8-11,13-14,29H,4-7H2,(H2,23,24)/t13-,14-
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n/an/a 15n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438322
PNG
(CHEMBL2408612)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H19N7O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-7H2,(H2,25,26)/t13-,14-
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n/an/a 17n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438317
PNG
(CHEMBL2408611)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(Cl)c(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
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n/an/a 18n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438329
PNG
(CHEMBL2408616)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C(F)F)c(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H20F2N6O2S/c24-22(25)18-17-15(11-8-28-31(10-11)12-4-6-13(32)7-5-12)9-27-23(26)20(17)33-19(18)14-2-1-3-16-21(14)34-30-29-16/h1-3,8-10,12-13,22,32H,4-7H2,(H2,26,27)/t12-,13-
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n/an/a 20n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438317
PNG
(CHEMBL2408611)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(Cl)c(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
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n/an/a 28n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human TOV21G cells assessed as inhibition of JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50129131
PNG
(CHEBI:83275 | HYPOTHEMYCIN | Hypothemycin)
Show SMILES COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O
Show InChI InChI=1/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/s2
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n/an/a 33n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TAK1


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TAB1


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438330
PNG
(CHEMBL2408614)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-
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n/an/a 43n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438222
PNG
(CHEMBL2407757)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2cnsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-17(6-8-29)30-13-16(10-27-30)20-12-26-24(25)22-19(20)9-21(32-22)18-4-2-3-15-11-28-33-23(15)18/h2-4,9-13,17H,5-8H2,1H3,(H2,25,26)
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n/an/a 44n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438331
PNG
(CHEMBL2408615)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(CF)c(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21FN6O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-8H2,(H2,25,26)/t13-,14-
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n/an/a 45n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50129130
PNG
(CHEMBL3629241)
Show SMILES COC1=CC(O)C2=C(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)C1(F)F
Show InChI InChI=1/C19H22F2O7/c1-10-5-3-7-12(22)17(25)13(23)8-4-6-11-16(18(26)28-10)14(24)9-15(27-2)19(11,20)21/h3-4,6-7,9-10,13-14,17,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,14?,17+/s2
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n/an/a 77n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/s2
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n/an/a 80n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin) using unphosphorylated GST-tagged MAP2K7 substrate protein assessed as phosphorylation by ELISA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438221
PNG
(CHEMBL2407760)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1csc2cnccc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-6-3-16(4-7-29)30-12-15(9-28-30)19-10-27-24(25)23-18(19)8-21(32-23)20-13-33-22-11-26-5-2-17(20)22/h2,5,8-13,16H,3-4,6-7H2,1H3,(H2,25,27)
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n/an/a 110n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438316
PNG
(CHEMBL2408613)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(c(oc12)-c1cccc2nnsc12)-c1cccnc1
Show InChI InChI=1S/C27H23N7O2S/c28-27-25-23(20(13-30-27)16-12-31-34(14-16)17-6-8-18(35)9-7-17)22(15-3-2-10-29-11-15)24(36-25)19-4-1-5-21-26(19)37-33-32-21/h1-5,10-14,17-18,35H,6-9H2,(H2,28,30)/t17-,18-
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n/an/a 130n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438325
PNG
(CHEMBL2408617)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2oc(cc12)-c1csc2cnccc12
Show InChI InChI=1S/C18H13N5OS/c1-23-8-10(5-22-23)13-6-21-18(19)17-12(13)4-15(24-17)14-9-25-16-7-20-3-2-11(14)16/h2-9H,1H3,(H2,19,21)
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n/an/a 190n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438220
PNG
(CHEMBL2407792)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H22N6O4/c1-14(30)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(33-22)15-3-2-4-18(9-15)29(31)32/h2-4,9-13,17H,5-8H2,1H3,(H2,24,25)
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n/an/a 200n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438219
PNG
(CHEMBL2407761)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cn(C)c2cnccc12
Show InChI InChI=1S/C25H25N7O2/c1-15(33)31-7-4-17(5-8-31)32-13-16(10-29-32)20-11-28-25(26)24-19(20)9-23(34-24)21-14-30(2)22-12-27-6-3-18(21)22/h3,6,9-14,17H,4-5,7-8H2,1-2H3,(H2,26,28)
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n/an/a 340n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50129129
PNG
(CHEMBL3629242)
Show SMILES COc1cc(O)c2c(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)c1Br
Show InChI InChI=1/C19H21BrO7/c1-10-5-3-7-12(21)18(24)13(22)8-4-6-11-16(19(25)27-10)14(23)9-15(26-2)17(11)20/h3-4,6-7,9-10,13,18,22-24H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,18+/s2
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n/an/a 360n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438218
PNG
(CHEMBL2407767)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22N6O2/c1-15(31)29-7-5-19(6-8-29)30-14-18(12-28-30)21-13-27-24(26)23-20(21)10-22(32-23)17-4-2-3-16(9-17)11-25/h2-4,9-10,12-14,19H,5-8H2,1H3,(H2,26,27)
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n/an/a 370n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50129128
PNG
(CHEMBL3629243)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(=O)\C=C/C[C@H](C)OC2=O
Show InChI InChI=1/C22H26O7/c1-13-7-5-9-16(23)20-18(28-22(2,3)29-20)10-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8-9,11-13,18,20,24H,7,10H2,1-4H3/b8-6+,9-5-/t13-,18-,20+/s2
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n/an/a 380n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438217
PNG
(CHEMBL2407763)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1csc2ccccc12
Show InChI InChI=1S/C25H23N5O2S/c1-15(31)29-8-6-17(7-9-29)30-13-16(11-28-30)20-12-27-25(26)24-19(20)10-22(32-24)21-14-33-23-5-3-2-4-18(21)23/h2-5,10-14,17H,6-9H2,1H3,(H2,26,27)
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n/an/a 440n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438206
PNG
(CHEMBL2407772)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(CO)c1
Show InChI InChI=1S/C24H25N5O3/c1-15(31)28-7-5-19(6-8-28)29-13-18(11-27-29)21-12-26-24(25)23-20(21)10-22(32-23)17-4-2-3-16(9-17)14-30/h2-4,9-13,19,30H,5-8,14H2,1H3,(H2,25,26)
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n/an/a 470n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438214
PNG
(CHEMBL2407779)
Show SMILES CSc1ccccc1-c1cc2c(cnc(N)c2o1)-c1cnn(c1)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H25N5O2S/c1-15(30)28-9-7-17(8-10-28)29-14-16(12-27-29)20-13-26-24(25)23-19(20)11-21(31-23)18-5-3-4-6-22(18)32-2/h3-6,11-14,17H,7-10H2,1-2H3,(H2,25,26)
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n/an/a 500n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438213
PNG
(CHEMBL2407777)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1ccc(O)cc1
Show InChI InChI=1S/C23H23N5O3/c1-14(29)27-8-6-17(7-9-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(31-22)15-2-4-18(30)5-3-15/h2-5,10-13,17,30H,6-9H2,1H3,(H2,24,25)
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n/an/a 500n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438208
PNG
(CHEMBL2407793)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(N)c1
Show InChI InChI=1S/C23H24N6O2/c1-14(30)28-7-5-18(6-8-28)29-13-16(11-27-29)20-12-26-23(25)22-19(20)10-21(31-22)15-3-2-4-17(24)9-15/h2-4,9-13,18H,5-8,24H2,1H3,(H2,25,26)
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n/an/a 510n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438204
PNG
(CHEMBL2407958)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c1-15(29)27-9-7-18(8-10-27)28-14-17(12-26-28)20-13-25-23(24)22-19(20)11-21(30-22)16-5-3-2-4-6-16/h2-6,11-14,18H,7-10H2,1H3,(H2,24,25)
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n/an/a 520n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438212
PNG
(CHEMBL2407787)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1ccccc1CC#N
Show InChI InChI=1S/C25H24N6O2/c1-16(32)30-10-7-19(8-11-30)31-15-18(13-29-31)22-14-28-25(27)24-21(22)12-23(33-24)20-5-3-2-4-17(20)6-9-26/h2-5,12-15,19H,6-8,10-11H2,1H3,(H2,27,28)
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n/an/a 530n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438211
PNG
(CHEMBL2407795)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(O)c1
Show InChI InChI=1S/C23H23N5O3/c1-14(29)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(31-22)15-3-2-4-18(30)9-15/h2-4,9-13,17,30H,5-8H2,1H3,(H2,24,25)
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n/an/a 610n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50379560
PNG
(CHEMBL2012881)
Show SMILES OCc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)
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n/an/a 650n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of MAP3K7


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438189
PNG
(CHEMBL2407098)
Show SMILES CN(C)c1cccc(c1)-c1cc2c(cnc(N)c2o1)-c1cnn(c1)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H28N6O2/c1-16(32)30-9-7-19(8-10-30)31-15-18(13-28-31)22-14-27-25(26)24-21(22)12-23(33-24)17-5-4-6-20(11-17)29(2)3/h4-6,11-15,19H,7-10H2,1-3H3,(H2,26,27)
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n/an/a 690n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50129127
PNG
(CHEMBL3629244)
Show SMILES COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C\C[C@H](C)OC2=O
Show InChI InChI=1/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3+/t9-,14-,15+,17+,18+/s2
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n/an/a 990n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438187
PNG
(CHEMBL2407769)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(c1)C(C)=O
Show InChI InChI=1S/C25H25N5O3/c1-15(31)17-4-3-5-18(10-17)23-11-21-22(13-27-25(26)24(21)33-23)19-12-28-30(14-19)20-6-8-29(9-7-20)16(2)32/h3-5,10-14,20H,6-9H2,1-2H3,(H2,26,27)
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n/an/a 1.00E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438321
PNG
(CHEMBL2408731)
Show SMILES Cc1nn(C)cc1-c1cnc(N)c2oc(cc12)-c1csc2cnccc12
Show InChI InChI=1S/C19H15N5OS/c1-10-14(8-24(2)23-10)13-6-22-19(20)18-12(13)5-16(25-18)15-9-26-17-7-21-4-3-11(15)17/h3-9H,1-2H3,(H2,20,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438193
PNG
(CHEMBL2407775)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1ccc(N)cc1
Show InChI InChI=1S/C23H24N6O2/c1-14(30)28-8-6-18(7-9-28)29-13-16(11-27-29)20-12-26-23(25)22-19(20)10-21(31-22)15-2-4-17(24)5-3-15/h2-5,10-13,18H,6-9,24H2,1H3,(H2,25,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438179
PNG
(CHEMBL2407789)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C24H25N5O4S/c1-15(30)28-8-6-18(7-9-28)29-14-17(12-27-29)21-13-26-24(25)23-20(21)11-22(33-23)16-4-3-5-19(10-16)34(2,31)32/h3-5,10-14,18H,6-9H2,1-2H3,(H2,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438200
PNG
(CHEMBL2407791)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)-c1cc2c(cnc(N)c2o1)-c1cnn(c1)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C25H28N6O4S/c1-16(32)30-9-7-19(8-10-30)31-15-18(13-28-31)22-14-27-25(26)24-21(22)12-23(35-24)17-5-4-6-20(11-17)36(33,34)29(2)3/h4-6,11-15,19H,7-10H2,1-3H3,(H2,26,27)
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n/an/a 1.10E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438194
PNG
(CHEMBL2407796)
Show SMILES COc1cccc(c1)-c1cc2c(cnc(N)c2o1)-c1cnn(c1)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H25N5O3/c1-15(30)28-8-6-18(7-9-28)29-14-17(12-27-29)21-13-26-24(25)23-20(21)11-22(32-23)16-4-3-5-19(10-16)31-2/h3-5,10-14,18H,6-9H2,1-2H3,(H2,25,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438181
PNG
(CHEMBL2407788)
Show SMILES CSc1cccc(c1)-c1cc2c(cnc(N)c2o1)-c1cnn(c1)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H25N5O2S/c1-15(30)28-8-6-18(7-9-28)29-14-17(12-27-29)21-13-26-24(25)23-20(21)11-22(31-23)16-4-3-5-19(10-16)32-2/h3-5,10-14,18H,6-9H2,1-2H3,(H2,25,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438201
PNG
(CHEMBL2407762)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ccccc12
Show InChI InChI=1S/C27H25N5O2/c1-17(33)31-11-9-20(10-12-31)32-16-19(14-30-32)24-15-29-27(28)26-23(24)13-25(34-26)22-8-4-6-18-5-2-3-7-21(18)22/h2-8,13-16,20H,9-12H2,1H3,(H2,28,29)
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n/an/a 1.20E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50129126
PNG
((5E)-7-Oxozeaenol | CHEBI:67558 | CHEMBL1801950)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C\C[C@H](C)OC2=O
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/s2
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438198
PNG
(CHEMBL2407785)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1ccccc1CO
Show InChI InChI=1S/C24H25N5O3/c1-15(31)28-8-6-18(7-9-28)29-13-17(11-27-29)21-12-26-24(25)23-20(21)10-22(32-23)19-5-3-2-4-16(19)14-30/h2-5,10-13,18,30H,6-9,14H2,1H3,(H2,25,26)
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n/an/a 1.50E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438188
PNG
(CHEMBL2407768)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3N5O2/c1-14(33)31-7-5-18(6-8-31)32-13-16(11-30-32)20-12-29-23(28)22-19(20)10-21(34-22)15-3-2-4-17(9-15)24(25,26)27/h2-4,9-13,18H,5-8H2,1H3,(H2,28,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438196
PNG
(CHEMBL2407781)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1ccccc1C#N
Show InChI InChI=1S/C24H22N6O2/c1-15(31)29-8-6-18(7-9-29)30-14-17(12-28-30)21-13-27-24(26)23-20(21)10-22(32-23)19-5-3-2-4-16(19)11-25/h2-5,10,12-14,18H,6-9H2,1H3,(H2,26,27)
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n/an/a 1.70E+3n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Citation and Details
More data for this
Ligand-Target Pair
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