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PubMed code 22883026

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 7.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401288
PNG
(CHEMBL2204530)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2)c1)c1ccc2nc(NC(C)=O)sc2n1
Show InChI InChI=1S/C26H23FN6O3S/c1-15(34)29-25-31-20-10-11-22(32-24(20)37-25)33(4)17-8-9-19(27)21(13-17)30-23(35)16-6-5-7-18(12-16)36-26(2,3)14-28/h5-13H,1-4H3,(H,30,35)(H,29,31,34)
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401287
PNG
(CHEMBL2204531)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(C)=O)sc2n1
Show InChI InChI=1S/C26H22ClFN6O3S/c1-14(35)30-25-32-18-10-11-21(33-24(18)38-25)34(4)15-8-9-17(28)19(12-15)31-23(36)16-6-5-7-20(22(16)27)37-26(2,3)13-29/h5-12H,1-4H3,(H,31,36)(H,30,32,35)
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-RAF


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 43n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 45n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401286
PNG
(CHEMBL2204533)
Show SMILES CC(C)(Oc1cccc(C(=O)Nc2cc(Nc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2F)c1Cl)C#N
Show InChI InChI=1S/C27H22ClFN6O3S/c1-27(2,13-30)38-20-5-3-4-16(22(20)28)24(37)32-19-12-15(8-9-17(19)29)31-21-11-10-18-25(34-21)39-26(33-18)35-23(36)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,31,34)(H,32,37)(H,33,35,36)
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n/an/a 64n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 69n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of wild type human BRAF (445 to 726) expressed in Sf9 insect cells


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fibroblast growth factor receptor 3


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 86n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of FGFR3


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 91n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 130n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401291
PNG
(CHEMBL2204527)
Show SMILES CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1
Show InChI InChI=1S/C26H25N7O2S/c1-15-8-9-19(30-22(35)18-7-5-6-17(10-18)12-26(3,4)14-27)11-20(15)31-24-28-13-21-23(33-24)36-25(32-21)29-16(2)34/h5-11,13H,12H2,1-4H3,(H,30,35)(H,28,31,33)(H,29,32,34)
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n/an/a 300n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401289
PNG
(CHEMBL2204529)
Show SMILES CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(c4Cl)C4(CC4)C#N)ccc3C)nc2s1
Show InChI InChI=1S/C25H20ClN7O2S/c1-13-6-7-15(30-21(35)16-4-3-5-17(20(16)26)25(12-27)8-9-25)10-18(13)31-23-28-11-19-22(33-23)36-24(32-19)29-14(2)34/h3-7,10-11H,8-9H2,1-2H3,(H,30,35)(H,28,31,33)(H,29,32,34)
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n/an/a 340n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401292
PNG
(CHEMBL2204526)
Show SMILES CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1
Show InChI InChI=1S/C24H21N7O2S/c1-14-8-9-18(28-21(33)17-7-3-5-16(11-17)6-4-10-25)12-19(14)29-23-26-13-20-22(31-23)34-24(30-20)27-15(2)32/h3,5,7-9,11-13H,4,6H2,1-2H3,(H,28,33)(H,26,29,31)(H,27,30,32)
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n/an/a 410n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 430n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Kit


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401290
PNG
(CHEMBL2204528)
Show SMILES CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(OC(C)(C)C#N)c4)ccc3C)nc2s1
Show InChI InChI=1S/C25H23N7O3S/c1-14-8-9-17(29-21(34)16-6-5-7-18(10-16)35-25(3,4)13-26)11-19(14)30-23-27-12-20-22(32-23)36-24(31-20)28-15(2)33/h5-12H,1-4H3,(H,29,34)(H,27,30,32)(H,28,31,33)
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n/an/a 510n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 840n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of TIE2


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of MEK1


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of aurora B


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ERK1


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CHK1


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of IR


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 1


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of MEKK1


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CK1delta


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%