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Compile Data Set for Download or QSAR

Found 429 hits with Last Name = 'brys' and Initial = 'r'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031743
PNG
(CHEMBL3360349)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)NCCc3ccn(n3)-c3ccccc3)n2n1)C1CC1
Show InChI InChI=1S/C28H25N7O2/c36-26(29-17-15-22-16-18-34(32-22)23-5-2-1-3-6-23)20-11-9-19(10-12-20)24-7-4-8-25-30-28(33-35(24)25)31-27(37)21-13-14-21/h1-12,16,18,21H,13-15,17H2,(H,29,36)(H,31,33,37)
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n/an/a 0.600n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031745
PNG
(CHEMBL3360351)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CNc4ccccc4CC#N)cc3)n2n1)C1CC1
Show InChI InChI=1S/C25H22N6O/c26-15-14-18-4-1-2-5-21(18)27-16-17-8-10-19(11-9-17)22-6-3-7-23-28-25(30-31(22)23)29-24(32)20-12-13-20/h1-11,20,27H,12-14,16H2,(H,29,30,32)
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n/an/a 1.40n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031760
PNG
(CHEMBL3360330)
Show SMILES COc1ccc(cc1)-c1cccc2nc(Nc3ccc(NC(C)=O)cc3)nn12
Show InChI InChI=1S/C21H19N5O2/c1-14(27)22-16-8-10-17(11-9-16)23-21-24-20-5-3-4-19(26(20)25-21)15-6-12-18(28-2)13-7-15/h3-13H,1-2H3,(H,22,27)(H,23,25)
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n/an/a 2.80n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031744
PNG
(CHEMBL3360350)
Show SMILES OCc1cc(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)ccc1O
Show InChI InChI=1S/C24H22N4O3/c29-14-19-13-16(6-11-21(19)30)12-15-4-7-17(8-5-15)20-2-1-3-22-25-24(27-28(20)22)26-23(31)18-9-10-18/h1-8,11,13,18,29-30H,9-10,12,14H2,(H,26,27,31)
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n/an/a 8.30n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032334
PNG
(CHEMBL3353541)
Show SMILES C[C@@]1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1cccc(Cl)c1
Show InChI InChI=1/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/s2
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n/an/a 9n/an/an/an/an/an/a



Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103727
PNG
(US8563545, 1)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 10n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031738
PNG
(CHEMBL3360355)
Show SMILES FC(F)(F)C(=O)NCc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C19H16F3N5O2/c20-19(21,22)17(29)23-10-11-4-6-12(7-5-11)14-2-1-3-15-24-18(26-27(14)15)25-16(28)13-8-9-13/h1-7,13H,8-10H2,(H,23,29)(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031742
PNG
(CHEMBL3360348)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(NS(=O)(=O)C4CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C19H19N5O3S/c25-18(13-4-5-13)21-19-20-17-3-1-2-16(24(17)22-19)12-6-8-14(9-7-12)23-28(26,27)15-10-11-15/h1-3,6-9,13,15,23H,4-5,10-11H2,(H,21,22,25)
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n/an/a 23n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032340
PNG
(CHEMBL3353514)
Show SMILES CC1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1cccc(Cl)c1
Show InChI InChI=1/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)
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n/an/a 25n/an/an/an/an/an/a



Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103737
PNG
(US8563545, 11)
Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1
Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30)
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n/an/a 27n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031804
PNG
(CHEMBL3360341)
Show SMILES CCOc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C18H18N4O2/c1-2-24-14-10-8-12(9-11-14)15-4-3-5-16-19-18(21-22(15)16)20-17(23)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,20,21,23)
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n/an/a 27n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Jak1 protein


(Rattus norvegicus)
BDBM103727
PNG
(US8563545, 1)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 29n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of rat JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032437
PNG
(CHEMBL3353533)
Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2ccoc2c1
Show InChI InChI=1/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33)
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n/an/a 36n/an/an/an/an/an/a



Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032302
PNG
(CHEMBL3353483)
Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CC(O)=O)Cc1ccc(Cl)cc1
Show InChI InChI=1/C24H23ClN2O4S/c1-24(23(31)26(14-22(29)30)13-16-6-8-18(25)9-7-16)10-11-27(24)21(28)12-17-15-32-20-5-3-2-4-19(17)20/h2-9,15H,10-14H2,1H3,(H,29,30)
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n/an/a 36n/an/an/an/an/an/a



Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032438
PNG
(CHEMBL3353534)
Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2cn[nH]c2c1
Show InChI InChI=1/C27H28N4O4S/c1-27(10-12-31(27)24(32)14-20-17-36-23-6-3-2-5-21(20)23)26(35)30(11-4-7-25(33)34)16-18-8-9-19-15-28-29-22(19)13-18/h2-3,5-6,8-9,13,15,17H,4,7,10-12,14,16H2,1H3,(H,28,29)(H,33,34)
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n/an/a 40n/an/an/an/an/an/a



Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031740
PNG
(CHEMBL3360357)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
Show InChI InChI=1/C21H23N5O3S/c27-20(16-8-9-16)24-21-23-19-3-1-2-18(26(19)25-21)15-6-4-14(5-7-15)12-22-17-10-11-30(28,29)13-17/h1-7,16-17,22H,8-13H2,(H,24,25,27)
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n/an/a 41n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032300
PNG
(CHEMBL3353485)
Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc(Cl)cc1
Show InChI InChI=1/C26H27ClN2O4S/c1-26(12-14-29(26)23(30)15-19-17-34-22-6-3-2-5-21(19)22)25(33)28(13-4-7-24(31)32)16-18-8-10-20(27)11-9-18/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,32)
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n/an/a 42n/an/an/an/an/an/a



Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032305
PNG
(CHEMBL3353480)
Show SMILES CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
Show InChI InChI=1/C26H30ClN3O4S2/c1-26(12-14-30(26)24(31)16-20-18-35-23-7-4-3-6-22(20)23)25(32)29(13-5-15-36(33,34)28-2)17-19-8-10-21(27)11-9-19/h3-4,6-11,18,28H,5,12-17H2,1-2H3
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Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032378
PNG
(CHEMBL3353532)
Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2cc[nH]c2c1
Show InChI InChI=1/C28H29N3O4S/c1-28(11-14-31(28)25(32)16-21-18-36-24-6-3-2-5-22(21)24)27(35)30(13-4-7-26(33)34)17-19-8-9-20-10-12-29-23(20)15-19/h2-3,5-6,8-10,12,15,18,29H,4,7,11,13-14,16-17H2,1H3,(H,33,34)
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Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192991
PNG
(US9670204, 171 2-(4-(3-((4-(2-cyano-4-fluorophenyl...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)C1CCN(CC(=O)N(C)C)CC1
Show InChI InChI=1S/C29H32FN7OS/c1-5-24-28(35(4)29-33-25(18-39-29)23-8-7-22(30)14-21(23)15-31)37-16-20(6-9-26(37)32-24)19-10-12-36(13-11-19)17-27(38)34(2)3/h6-9,14,16,18-19H,5,10-13,17H2,1-4H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192993
PNG
(US9670204, 173 2-(5-((2-ethyl-6-(1-(2-(3-hydroxyaz...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(ns1)-c1ccc(F)cc1C#N)C1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C29H31FN8O2S/c1-3-24-28(35(2)29-33-27(34-41-29)23-6-5-21(30)12-20(23)13-31)38-14-19(4-7-25(38)32-24)18-8-10-36(11-9-18)17-26(40)37-15-22(39)16-37/h4-7,12,14,18,22,39H,3,8-11,15-17H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192994
PNG
(US9670204, 174 2-(4-(2-(2-cyanoethyl)-3-((4-(4-flu...)
Show SMILES CN(C)C(=O)CN1CCC(CC1)c1ccc2nc(CCC#N)c(N(C)c3nc(cs3)-c3ccc(F)cc3)n2c1
Show InChI InChI=1S/C29H32FN7OS/c1-34(2)27(38)18-36-15-12-20(13-16-36)22-8-11-26-32-24(5-4-14-31)28(37(26)17-22)35(3)29-33-25(19-39-29)21-6-9-23(30)10-7-21/h6-11,17,19-20H,4-5,12-13,15-16,18H2,1-3H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM191570
PNG
(US9670204, 12 2-((2-ethyl-8-fluoro-6-(4-(2-(3-hydr...)
Show SMILES CCc1nc2c(F)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C29H30F2N8O2S/c1-3-23-28(35(2)29-34-26(24(13-32)42-29)18-4-6-19(30)7-5-18)39-14-20(12-22(31)27(39)33-23)37-10-8-36(9-11-37)17-25(41)38-15-21(40)16-38/h4-7,12,14,21,40H,3,8-11,15-17H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM191618
PNG
(US9670204, 22 2-(4-(3-((5-cyano-4-(4-fluorophenyl)...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)NC)CC1
Show InChI InChI=1S/C27H29FN8OS/c1-4-21-26(33(3)27-32-25(22(15-29)38-27)18-5-7-19(28)8-6-18)36-16-20(9-10-23(36)31-21)35-13-11-34(12-14-35)17-24(37)30-2/h5-10,16H,4,11-14,17H2,1-3H3,(H,30,37)
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM191784
PNG
(US9670204, 30 1-(azetidin-1-yl)-2-(4-(2-ethyl-3-((...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCC2)CC1
Show InChI InChI=1S/C28H32FN7OS/c1-3-23-27(32(2)28-31-24(19-38-28)20-5-7-21(29)8-6-20)36-17-22(9-10-25(36)30-23)34-15-13-33(14-16-34)18-26(37)35-11-4-12-35/h5-10,17,19H,3-4,11-16,18H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192989
PNG
(US9670204, 169 2-(4-(3-((4-(2-cyano-4-fluorophenyl...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)N1CCN(CC(=O)NC)CC1
Show InChI InChI=1S/C27H29FN8OS/c1-4-22-26(33(3)27-32-23(17-38-27)21-7-5-19(28)13-18(21)14-29)36-15-20(6-8-24(36)31-22)35-11-9-34(10-12-35)16-25(37)30-2/h5-8,13,15,17H,4,9-12,16H2,1-3H3,(H,30,37)
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM191788
PNG
(US9670204, 31 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2)CC1
Show InChI InChI=1S/C29H34FN7OS/c1-3-24-28(33(2)29-32-25(20-39-29)21-6-8-22(30)9-7-21)37-18-23(10-11-26(37)31-24)35-16-14-34(15-17-35)19-27(38)36-12-4-5-13-36/h6-11,18,20H,3-5,12-17,19H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192988
PNG
(US9670204, 168 2-(4-(3-((4-(2-cyano-4-fluorophenyl...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)N1CCN(CC(=O)N(C)C)CC1
Show InChI InChI=1S/C28H31FN8OS/c1-5-23-27(34(4)28-32-24(18-39-28)22-8-6-20(29)14-19(22)15-30)37-16-21(7-9-25(37)31-23)36-12-10-35(11-13-36)17-26(38)33(2)3/h6-9,14,16,18H,5,10-13,17H2,1-4H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192987
PNG
(US9670204, 167 2-(2-((6-(4-(2-(azetidin-1-yl)-2-ox...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)N1CCN(CC(=O)N2CCC2)CC1
Show InChI InChI=1S/C29H31FN8OS/c1-3-24-28(34(2)29-33-25(19-40-29)23-7-5-21(30)15-20(23)16-31)38-17-22(6-8-26(38)32-24)36-13-11-35(12-14-36)18-27(39)37-9-4-10-37/h5-8,15,17,19H,3-4,9-14,18H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192986
PNG
(US9670204, 166 2-(2-((2-ethyl-6-(4-(2-(3-hydroxyaz...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C29H31FN8O2S/c1-3-24-28(34(2)29-33-25(18-41-29)23-6-4-20(30)12-19(23)13-31)38-14-21(5-7-26(38)32-24)36-10-8-35(9-11-36)17-27(40)37-15-22(39)16-37/h4-7,12,14,18,22,39H,3,8-11,15-17H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192616
PNG
(US9670204, 115 2-(4-(2-ethyl-3-((4-(4-fluorophenyl...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1)C1CCN(CC(=O)N2CCCC2)CC1
Show InChI InChI=1S/C30H35FN6OS/c1-3-25-29(34(2)30-33-26(20-39-30)22-6-9-24(31)10-7-22)37-18-23(8-11-27(37)32-25)21-12-16-35(17-13-21)19-28(38)36-14-4-5-15-36/h6-11,18,20-21H,3-5,12-17,19H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192990
PNG
(US9670204, 170 2-(2-((2-ethyl-6-(1-(2-(3-hydroxyaz...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)C1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H32FN7O2S/c1-3-25-29(35(2)30-34-26(18-41-30)24-6-5-22(31)12-21(24)13-32)38-14-20(4-7-27(38)33-25)19-8-10-36(11-9-19)17-28(40)37-15-23(39)16-37/h4-7,12,14,18-19,23,39H,3,8-11,15-17H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192943
PNG
(US9670204, 138 2-((2-ethyl-6-(4-(2-(3-hydroxyazeti...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C29H31FN8O2S/c1-3-23-28(34(2)29-33-27(24(14-31)41-29)19-4-6-20(30)7-5-19)38-15-21(8-9-25(38)32-23)36-12-10-35(11-13-36)18-26(40)37-16-22(39)17-37/h4-9,15,22,39H,3,10-13,16-18H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192944
PNG
(US9670204, 139 2-((2-ethyl-6-(4-(2-(3-(hydroxymeth...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(CO)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-3-24-29(35(2)30-34-28(25(14-32)42-30)21-4-6-22(31)7-5-21)39-17-23(8-9-26(39)33-24)37-12-10-36(11-13-37)18-27(41)38-15-20(16-38)19-40/h4-9,17,20,40H,3,10-13,15-16,18-19H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192945
PNG
(US9670204, 140 2-(4-(3-((5-cyano-4-(4-fluorophenyl...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N(C)C)CC1
Show InChI InChI=1S/C28H31FN8OS/c1-5-22-27(34(4)28-32-26(23(16-30)39-28)19-6-8-20(29)9-7-19)37-17-21(10-11-24(37)31-22)36-14-12-35(13-15-36)18-25(38)33(2)3/h6-11,17H,5,12-15,18H2,1-4H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192946
PNG
(US9670204, 141 2-((2-ethyl-6-(1-(2-(3-hydroxyazeti...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)C1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H32FN7O2S/c1-3-24-29(35(2)30-34-28(25(14-32)41-30)20-4-7-22(31)8-5-20)38-15-21(6-9-26(38)33-24)19-10-12-36(13-11-19)18-27(40)37-16-23(39)17-37/h4-9,15,19,23,39H,3,10-13,16-18H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192947
PNG
(US9670204, 142 (R)-2-((2-ethyl-6-(1-(2-(3-hydroxyp...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)[N+]#[C-])-c1ccc(F)cc1)C1CCN(CC(=O)N2CC[C@@H](O)C2)CC1
Show InChI InChI=1/C31H34FN7O2S/c1-4-25-30(36(3)31-35-28(29(33-2)42-31)21-5-8-23(32)9-6-21)39-17-22(7-10-26(39)34-25)20-11-14-37(15-12-20)19-27(41)38-16-13-24(40)18-38/h5-10,17,20,24,40H,4,11-16,18-19H2,1,3H3/t24-/s2
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192948
PNG
(US9670204, 143 (S)-2-((2-ethyl-6-(1-(2-(3-hydroxyp...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)[N+]#[C-])-c1ccc(F)cc1)C1CCN(CC(=O)N2CC[C@H](O)C2)CC1
Show InChI InChI=1/C31H34FN7O2S/c1-4-25-30(36(3)31-35-28(29(33-2)42-31)21-5-8-23(32)9-6-21)39-17-22(7-10-26(39)34-25)20-11-14-37(15-12-20)19-27(41)38-16-13-24(40)18-38/h5-10,17,20,24,40H,4,11-16,18-19H2,1,3H3/t24-/s2
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192949
PNG
(US9670204, 144 2-((2-ethyl-6-(1-(2-(3-(hydroxymeth...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)C1CCN(CC(=O)N2CC(CO)C2)CC1
Show InChI InChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(14-33)42-31)22-4-7-24(32)8-5-22)39-17-23(6-9-27(39)34-25)21-10-12-37(13-11-21)18-28(41)38-15-20(16-38)19-40/h4-9,17,20-21,40H,3,10-13,15-16,18-19H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192950
PNG
(US9670204, 145 2-(4-(3-((5-cyano-4-(4-fluorophenyl...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)C1CCN(CC(=O)N(C)C)CC1
Show InChI InChI=1S/C29H32FN7OS/c1-5-23-28(35(4)29-33-27(24(16-31)39-29)20-6-9-22(30)10-7-20)37-17-21(8-11-25(37)32-23)19-12-14-36(15-13-19)18-26(38)34(2)3/h6-11,17,19H,5,12-15,18H2,1-4H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192979
PNG
(US9670204, 159 1-(2-((2-ethyl-6-(1-(2-(3-hydroxyaz...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C(=O)C(F)(F)F)-c1ccc(F)cc1)C1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C31H32F4N6O3S/c1-3-23-29(38(2)30-37-26(19-4-7-21(32)8-5-19)27(45-30)28(44)31(33,34)35)41-14-20(6-9-24(41)36-23)18-10-12-39(13-11-18)17-25(43)40-15-22(42)16-40/h4-9,14,18,22,42H,3,10-13,15-17H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM192984
PNG
(US9670204, 164 2-(2-((2-ethyl-6-(4-(2-(3-fluoroaze...)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1C#N)N1CCN(CC(=O)N2CC(F)C2)CC1
Show InChI InChI=1S/C29H30F2N8OS/c1-3-24-28(35(2)29-34-25(18-41-29)23-6-4-20(30)12-19(23)13-32)39-16-22(5-7-26(39)33-24)37-10-8-36(9-11-37)17-27(40)38-14-21(31)15-38/h4-7,12,16,18,21H,3,8-11,14-15,17H2,1-2H3
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GALAPAGOS NV

US Patent


Assay Description
Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di...


Citation and Details
More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032375
PNG
(CHEMBL3353530)
Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C27H27F3N2O4S/c1-26(12-14-32(26)23(33)15-19-17-37-22-6-3-2-5-21(19)22)25(36)31(13-4-7-24(34)35)16-18-8-10-20(11-9-18)27(28,29)30/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,34,35)
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Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032337
PNG
(CHEMBL3353511)
Show SMILES CC1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H23ClN2O4S/c1-24(12-14-27(24)22(30)19-15-32-20-6-3-2-5-18(19)20)23(31)26(13-4-7-21(28)29)17-10-8-16(25)9-11-17/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,28,29)
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Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Free fatty acid receptor 2


(Homo sapiens)
BDBM50032341
PNG
(CHEMBL3353515)
Show SMILES CC1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2cc[nH]c2c1
Show InChI InChI=1/C27H27N3O4S/c1-27(11-14-30(27)25(33)21-17-35-23-6-3-2-5-20(21)23)26(34)29(13-4-7-24(31)32)16-18-8-9-19-10-12-28-22(19)15-18/h2-3,5-6,8-10,12,15,17,28H,4,7,11,13-14,16H2,1H3,(H,31,32)
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Galapagos

Curated by ChEMBL


Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization


J Med Chem 57: 10044-57 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031806
PNG
(CHEMBL3360343)
Show SMILES CCOc1ccc(cc1)-c1cccn2nc(NC(=O)C3CC3)nc12
Show InChI InChI=1S/C18H18N4O2/c1-2-24-14-9-7-12(8-10-14)15-4-3-11-22-16(15)19-18(21-22)20-17(23)13-5-6-13/h3-4,7-11,13H,2,5-6H2,1H3,(H,20,21,23)
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Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)

More data for this
Ligand-Target Pair
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