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Compile Data Set for Download or QSAR

Found 185 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))
BDBM50186972
PNG
(CHEMBL3823127)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)
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n/an/a 2.30n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

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


(Homo sapiens (Human))
BDBM50187106
PNG
(CHEMBL3823992)
Show SMILES CC(F)Oc1cc(ccc1NC(=O)c1csc2c1nc[nH]c2=O)C(=O)N1CCN(C)CC1
Show InChI InChI=1/C21H22FN5O4S/c1-12(22)31-16-9-13(21(30)27-7-5-26(2)6-8-27)3-4-15(16)25-19(28)14-10-32-18-17(14)23-11-24-20(18)29/h3-4,9-12H,5-8H2,1-2H3,(H,25,28)(H,23,24,29)
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n/an/a 3n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50186971
PNG
(CHEMBL3823882)
Show SMILES CC(C)c1cc(ccc1NC(=O)c1csc2c1nc[nH]c2=O)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H25N5O3S/c1-13(2)15-10-14(22(30)27-8-6-26(3)7-9-27)4-5-17(15)25-20(28)16-11-31-19-18(16)23-12-24-21(19)29/h4-5,10-13H,6-9H2,1-3H3,(H,25,28)(H,23,24,29)
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n/an/a 3.5n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187108
PNG
(CHEMBL3822845)
Show SMILES CN(C)c1cc(ccc1NC(=O)c1csc2c1nc[nH]c2=O)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H24N6O3S/c1-25(2)16-10-13(21(30)27-8-6-26(3)7-9-27)4-5-15(16)24-19(28)14-11-31-18-17(14)22-12-23-20(18)29/h4-5,10-12H,6-9H2,1-3H3,(H,24,28)(H,22,23,29)
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n/an/a 5n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187107
PNG
(CHEMBL3822712)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(OC(C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C22H19F6N5O4S/c1-32-4-6-33(7-5-32)19(36)11-2-3-13(14(8-11)37-20(21(23,24)25)22(26,27)28)31-17(34)12-9-38-16-15(12)29-10-30-18(16)35/h2-3,8-10,20H,4-7H2,1H3,(H,31,34)(H,29,30,35)
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n/an/a 5.20n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187038
PNG
(CHEMBL3823000)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(Cl)c1
Show InChI InChI=1S/C19H18ClN5O3S/c1-24-4-6-25(7-5-24)19(28)11-2-3-14(13(20)8-11)23-17(26)12-9-29-16-15(12)21-10-22-18(16)27/h2-3,8-10H,4-7H2,1H3,(H,23,26)(H,21,22,27)
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n/an/a 5.80n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187032
PNG
(CHEMBL3822889)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(c1)C1CCCCC1
Show InChI InChI=1S/C25H29N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h7-8,13-16H,2-6,9-12H2,1H3,(H,28,31)(H,26,27,32)
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n/an/a 6.70n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187058
PNG
(CHEMBL3823892)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(Br)c1
Show InChI InChI=1S/C19H18BrN5O3S/c1-24-4-6-25(7-5-24)19(28)11-2-3-14(13(20)8-11)23-17(26)12-9-29-16-15(12)21-10-22-18(16)27/h2-3,8-10H,4-7H2,1H3,(H,23,26)(H,21,22,27)
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n/an/a 7.30n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187114
PNG
(CHEMBL3823303)
Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1
Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
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n/an/a 8n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged TAK1 kinase domain (unknown origin) expressed in baculovirus expression system coexpressing TAB using biotin-la...


Bioorg Med Chem 24: 4206-4217 (2016)

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))
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 9n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length TAK1 (unknown origin) fused with TAB1 using biotin-MKK6 as substrate by AlphaScreen assay


Bioorg Med Chem 24: 4206-4217 (2016)

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


(Homo sapiens (Human))
BDBM50187109
PNG
(CHEMBL3822535)
Show SMILES CCN(C)c1cc(ccc1NC(=O)c1csc2c1nc[nH]c2=O)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H26N6O3S/c1-4-27(3)17-11-14(22(31)28-9-7-26(2)8-10-28)5-6-16(17)25-20(29)15-12-32-19-18(15)23-13-24-21(19)30/h5-6,11-13H,4,7-10H2,1-3H3,(H,25,29)(H,23,24,30)
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n/an/a 9.30n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
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))
BDBM50187111
PNG
(CHEMBL3823738)
Show SMILES CC(C)Oc1c(NC(=O)c2csc3c2nc[nH]c3=O)cccc1C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)
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n/an/a 11n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

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))
BDBM50187110
PNG
(CHEMBL3823335)
Show SMILES COc1cc(ccc1NC(=O)c1csc2c1nc[nH]c2=O)C(=O)NCCCN1CCN(C)CC1
Show InChI InChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)
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n/an/a 13n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

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


(Homo sapiens (Human))
BDBM50187070
PNG
(CHEMBL3824212)
Show SMILES COc1cc(ccc1NC(=O)c1csc2c1nc[nH]c2=O)C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H21N5O4S/c1-24-5-7-25(8-6-24)20(28)12-3-4-14(15(9-12)29-2)23-18(26)13-10-30-17-16(13)21-11-22-19(17)27/h3-4,9-11H,5-8H2,1-2H3,(H,23,26)(H,21,22,27)
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n/an/a 15n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
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)
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))
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 (Human))
BDBM50186814
PNG
(CHEMBL3823018)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(C)c1
Show InChI InChI=1S/C20H21N5O3S/c1-12-9-13(20(28)25-7-5-24(2)6-8-25)3-4-15(12)23-18(26)14-10-29-17-16(14)21-11-22-19(17)27/h3-4,9-11H,5-8H2,1-2H3,(H,23,26)(H,21,22,27)
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n/an/a 41n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

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))
BDBM50187113
PNG
(CHEMBL3824153)
Show SMILES COCCN1CCN(Cc2ccc(cc2)-c2cc(NC(N)=O)c(s2)C(N)=O)CC1
Show InChI InChI=1S/C20H27N5O3S/c1-28-11-10-24-6-8-25(9-7-24)13-14-2-4-15(5-3-14)17-12-16(23-20(22)27)18(29-17)19(21)26/h2-5,12H,6-11,13H2,1H3,(H2,21,26)(H3,22,23,27)
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n/an/a 50n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 24: 4206-4217 (2016)

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))
BDBM50187115
PNG
(CHEMBL3822835)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1Oc1ccncc1
Show InChI InChI=1S/C27H26N6O2/c1-18-14-20(8-9-23(18)35-22-10-12-29-13-11-22)30-26(34)31-25-16-24(27(2,3)4)32-33(25)21-7-5-6-19(15-21)17-28/h5-16H,1-4H3,(H2,30,31,34)
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n/an/a 156n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant TAK1 (unknown origin)


Bioorg Med Chem 24: 4206-4217 (2016)

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))
BDBM50187036
PNG
(CHEMBL3823067)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)c2csc3c2nc[nH]c3=O)c(F)c1
Show InChI InChI=1S/C19H18FN5O3S/c1-24-4-6-25(7-5-24)19(28)11-2-3-14(13(20)8-11)23-17(26)12-9-29-16-15(12)21-10-22-18(16)27/h2-3,8-10H,4-7H2,1H3,(H,23,26)(H,21,22,27)
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n/an/a 220n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50187118
PNG
(CHEMBL3822673)
Show SMILES COc1cc(ccc1NC(=O)c1csc2cncnc12)C(=O)NCCCN1CCN(C)CC1
Show InChI InChI=1S/C23H28N6O3S/c1-28-8-10-29(11-9-28)7-3-6-25-22(30)16-4-5-18(19(12-16)32-2)27-23(31)17-14-33-20-13-24-15-26-21(17)20/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,30)(H,27,31)
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n/an/a 260n/an/an/an/an/an/a



Chugai Pharmaceutical Co,. Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressing His-tagged TAB1 using myelin basic protein as substrate incubated ...


Bioorg Med Chem 24: 4206-4217 (2016)

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))
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))
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
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