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BDBM50386790 CHEMBL1829174::CHEMBL2047159::TAK-875

InChI string: InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1

InChI Key: InChIKey=BZCALJIHZVNMGJ-HSZRJFAPSA-N

Data: 4 KI  12 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50386790   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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38n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membrane...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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38n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes ...


Citation and Details
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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140n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells aft...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled receptor 120


(Homo sapiens)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA

Assay Description
Agonist activity at human GPR120 expressed in CHO cells assessed as calcium influx after 30 mins by FLIPR assay


Citation and Details
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 39n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ concentration by Fluo-4 AM based fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 3


(Homo sapiens)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA

Assay Description
Agonist activity at human GPR41 expressed in 293 cells assessed as cAMP accumulation after 30 mins by Alphascreen method


Citation and Details
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 14n/an/an/an/a


TBA

Assay Description
Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 14.1n/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 93n/an/an/an/a



Shanghai Hengrui Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 in rat INS-1 cells assessed as glucose-stimulated insulin secretion


Citation and Details
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 42n/an/an/an/a



Shanghai Hengrui Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 26n/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 21.9n/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 25.7n/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization in presence of 0.05% BSA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (human))
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 2


(Homo sapiens)
BDBM50386790
PNG
(CHEMBL1829174 | CHEMBL2047159 | TAK-875)
Show SMILES Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA

Assay Description
Agonist activity at human GPR43 expressed in 293 cells assessed as cAMP accumulation after 30 mins by Alphascreen method


Citation and Details
More data for this
Ligand-Target Pair