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Compile Data Set for Download or QSAR

Found 3288 hits Enz. Inhib. hit(s) with Target = 'Free fatty acid receptor 1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50256703
PNG
((1R,1aS,6aR)-4-(2-Chloro-4-trifluoromethyl-phenoxy...)
Show SMILES OC(=O)[C@H]1[C@@H]2Oc3cc(Oc4ccc(cc4Cl)C(F)(F)F)ccc3[C@H]12
Show InChI InChI=1S/C17H10ClF3O4/c18-10-5-7(17(19,20)21)1-4-11(10)24-8-2-3-9-12(6-8)25-15-13(9)14(15)16(22)23/h1-6,13-15H,(H,22,23)/t13-,14-,15-/m1/s1
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n/an/an/an/a 0.100n/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 18: 6357-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.085
BindingDB Entry DOI: 10.7270/Q2FT8KWN
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50521263
PNG
(CHEMBL4541658)
Show SMILES COc1ccc(F)c(c1)[C@H]1CC[C@H](COc2cccc(c2)[C@H](C2CC2)C(C)(C)C(O)=O)CC1
Show InChI InChI=1S/C28H35FO4/c1-28(2,27(30)31)26(20-11-12-20)21-5-4-6-23(15-21)33-17-18-7-9-19(10-8-18)24-16-22(32-3)13-14-25(24)29/h4-6,13-16,18-20,26H,7-12,17H2,1-3H3,(H,30,31)/t18-,19-,26-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay


ACS Med Chem Lett 10: 16-21 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00444
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367220
PNG
(CHEMBL4168422)
Show SMILES [Na+].COc1cc(c(F)cn1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C27H27FN2O4.Na/c1-15(27(31)32)26(17-4-5-17)18-6-3-16-8-10-23(34-24(16)11-18)22-9-7-19(13-29-22)20-12-25(33-2)30-14-21(20)28;/h3,6-7,9,11-15,17,23,26H,4-5,8,10H2,1-2H3,(H,31,32);/q;+1/p-1/t15-,23?,26-;/m0./s1
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n/an/an/an/a<0.200n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM450616
PNG
(Sodium (2S,3R)-3-cyclopropyl-3-((R or S)-2-(2̸...)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2N1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C29H30FNO3/c1-17(29(32)33)28(21-8-9-21)22-10-7-20-11-14-26(31-27(20)15-22)19-5-3-18(4-6-19)24-16-23(34-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28,31H,8-9,11,14H2,1-2H3,(H,32,33)/p-1/t17-,26?,28-/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



Merch Sharp & Dohne Corp. Rahway

US Patent


Assay Description
The assay was performed in 384-well format. HEK cells stably expressing human GPR40 were plated at 7500 cells per well in growth medium (DMEM/10% fet...


US Patent US10676458 (2020)

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


(Homo sapiens (Human))
BDBM50521266
PNG
(CHEMBL4463571)
Show SMILES COc1ccc(F)c(c1)[C@H]1CC[C@H](COc2cccc(c2)[C@@H]([C@H](C)C(O)=O)C2CC2)CC1
Show InChI InChI=1S/C27H33FO4/c1-17(27(29)30)26(20-10-11-20)21-4-3-5-23(14-21)32-16-18-6-8-19(9-7-18)24-15-22(31-2)12-13-25(24)28/h3-5,12-15,17-20,26H,6-11,16H2,1-2H3,(H,29,30)/t17-,18-,19-,26-/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay


ACS Med Chem Lett 10: 16-21 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00444
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367245
PNG
(CHEMBL4163182)
Show SMILES [Na+].COc1cc(c(F)cn1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C28H28FNO4.Na/c1-16(28(31)32)27(20-8-9-20)21-10-7-19-11-12-24(34-25(19)13-21)18-5-3-17(4-6-18)22-14-26(33-2)30-15-23(22)29;/h3-7,10,13-16,20,24,27H,8-9,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/t16-,24?,27-;/m0./s1
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n/an/an/an/a<0.200n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367223
PNG
(CHEMBL4160527)
Show SMILES [Na+].COc1cc(c(F)cn1)-c1ccc(C2CCc3ccc(cc3O2)[C@@H]([C@H](C)C([O-])=O)C2CC2)c(F)c1
Show InChI InChI=1S/C28H27F2NO4.Na/c1-15(28(32)33)27(17-4-5-17)19-6-3-16-8-10-24(35-25(16)12-19)20-9-7-18(11-22(20)29)21-13-26(34-2)31-14-23(21)30;/h3,6-7,9,11-15,17,24,27H,4-5,8,10H2,1-2H3,(H,32,33);/q;+1/p-1/t15-,24?,27-;/m0./s1
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n/an/an/an/a<0.200n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50521268
PNG
(CHEMBL4457303)
Show SMILES COc1ccc(F)c(c1)[C@H]1CC[C@H](COc2cccc(c2)[C@H](C2CC2)[C@@](C)(F)C(O)=O)CC1
Show InChI InChI=1S/C27H32F2O4/c1-27(29,26(30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)28/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H,30,31)/t17-,18-,25-,27+/m0/s1
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n/an/an/an/a 0.25n/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay


ACS Med Chem Lett 10: 16-21 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00444
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50204014
PNG
(CHEMBL3944424 | US10059667, Example 27)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(OCC2CN(C2)C(C)c2cc(ccc2C(F)(F)F)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C27H29F6NO3/c1-15(25(35)36)24(18-6-7-18)19-4-3-5-21(10-19)37-14-17-12-34(13-17)16(2)22-11-20(26(28,29)30)8-9-23(22)27(31,32)33/h3-5,8-11,15-18,24H,6-7,12-14H2,1-2H3,(H,35,36)/t15-,16?,24-/m0/s1
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n/an/an/an/a 0.300n/an/an/an/a



Shanghai University

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO cells coexpressing NFAT BLA assessed as increase in intracellular Ca2+ flux by fluo-4-AM dye based F...


Bioorg Med Chem Lett 26: 5603-5612 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.074
BindingDB Entry DOI: 10.7270/Q2C82C94
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50204014
PNG
(CHEMBL3944424 | US10059667, Example 27)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(OCC2CN(C2)C(C)c2cc(ccc2C(F)(F)F)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C27H29F6NO3/c1-15(25(35)36)24(18-6-7-18)19-4-3-5-21(10-19)37-14-17-12-34(13-17)16(2)22-11-20(26(28,29)30)8-9-23(22)27(31,32)33/h3-5,8-11,15-18,24H,6-7,12-14H2,1-2H3,(H,35,36)/t15-,16?,24-/m0/s1
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n/an/an/an/a 0.300n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50204018
PNG
(CHEMBL3923877)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(NC(=O)C(=O)Nc2cccc(c2)C(C)(C)C)cc1
Show InChI InChI=1S/C24H26N2O4/c1-5-7-17(14-21(27)28)16-10-12-19(13-11-16)25-22(29)23(30)26-20-9-6-8-18(15-20)24(2,3)4/h6,8-13,15,17H,14H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)/t17-/m0/s1
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n/an/an/an/a 0.400n/an/an/an/a



Shanghai University

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR40 expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4-AM dye based FLIPR assay


Bioorg Med Chem Lett 26: 5603-5612 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.074
BindingDB Entry DOI: 10.7270/Q2C82C94
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50010938
PNG
(CHEMBL3265149)
Show SMILES CO[C@@H](c1cc(COc2cc(ccn2)[C@@H](CC(O)=O)C2CC2)ccc1-c1cc(OC)ncc1F)C(C)(C)C
Show InChI InChI=1S/C30H35FN2O5/c1-30(2,3)29(37-5)24-12-18(6-9-21(24)23-14-26(36-4)33-16-25(23)31)17-38-27-13-20(10-11-32-27)22(15-28(34)35)19-7-8-19/h6,9-14,16,19,22,29H,7-8,15,17H2,1-5H3,(H,34,35)/t22-,29-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr ...


ACS Med Chem Lett 5: 384-9 (2014)


Article DOI: 10.1021/ml4005123
BindingDB Entry DOI: 10.7270/Q2348MW2
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM270333
PNG
(US10059667, Example 54)
Show SMILES CC(N1CC(COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)C1)c1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H27F6NO3/c1-15(21-10-19(25(27,28)29)7-8-23(21)26(30,31)32)33-12-16(13-33)14-36-20-4-2-3-18(9-20)22(11-24(34)35)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,34,35)/t15?,22-/m0/s1
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n/an/an/an/a 0.600n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM450616
PNG
(Sodium (2S,3R)-3-cyclopropyl-3-((R or S)-2-(2̸...)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2N1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C29H30FNO3/c1-17(29(32)33)28(21-8-9-21)22-10-7-20-11-14-26(31-27(20)15-22)19-5-3-18(4-6-19)24-16-23(34-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28,31H,8-9,11,14H2,1-2H3,(H,32,33)/p-1/t17-,26?,28-/m0/s1
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n/an/an/an/a 0.790n/an/an/an/a



Merch Sharp & Dohne Corp. Rahway

US Patent


Assay Description
The assay was performed in 384-well format. HEK cells stably expressing human GPR40 were plated at 7500 cells per well in growth medium (DMEM/10% fet...


US Patent US10676458 (2020)

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


(Homo sapiens (Human))
BDBM50201680
PNG
(CHEMBL3922381)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(F)(F)F)c2)cc1
Show InChI InChI=1S/C27H26F3NO3S/c1-2-4-24(14-26(32)33)23-7-9-25(10-8-23)34-17-21-6-3-5-20(13-21)15-31(19-27(28,29)30)16-22-11-12-35-18-22/h3,5-13,18,24H,14-17,19H2,1H3,(H,32,33)/t24-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367219
PNG
(CHEMBL4165147)
Show SMILES [Na+].COc1cc(ccn1)-c1ccc([C@@H]2CCc3ccc(cc3O2)[C@@H]([C@H](C)C([O-])=O)C2CC2)c(F)c1
Show InChI InChI=1S/C28H28FNO4.Na/c1-16(28(31)32)27(18-4-5-18)21-6-3-17-8-10-24(34-25(17)14-21)22-9-7-19(13-23(22)29)20-11-12-30-26(15-20)33-2;/h3,6-7,9,11-16,18,24,27H,4-5,8,10H2,1-2H3,(H,31,32);/q;+1/p-1/t16-,24-,27-;/m0./s1
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n/an/an/an/a 0.800n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM450622
PNG
(Sodium (2S,3R)-3-cyclopropyl-3-((R or S)-3-(2̸...)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1COc2ccc(cc2N1C)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C29H30FNO4/c1-17(29(32)33)28(20-8-9-20)21-10-13-27-25(14-21)31(2)26(16-35-27)19-6-4-18(5-7-19)23-15-22(34-3)11-12-24(23)30/h4-7,10-15,17,20,26,28H,8-9,16H2,1-3H3,(H,32,33)/p-1/t17-,26?,28-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



Merch Sharp & Dohne Corp. Rahway

US Patent


Assay Description
The assay was performed in 384-well format. HEK cells stably expressing human GPR40 were plated at 7500 cells per well in growth medium (DMEM/10% fet...


US Patent US10676458 (2020)

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


(Homo sapiens (Human))
BDBM450620
PNG
(Sodium (2S,3R)-3-cyclopropyl-3-((R or S)-3-(2̸...)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1COc2ccc(cc2N1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C28H28FNO4/c1-16(28(31)32)27(19-7-8-19)20-9-12-26-24(13-20)30-25(15-34-26)18-5-3-17(4-6-18)22-14-21(33-2)10-11-23(22)29/h3-6,9-14,16,19,25,27,30H,7-8,15H2,1-2H3,(H,31,32)/p-1/t16-,25?,27-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



Merch Sharp & Dohne Corp. Rahway

US Patent


Assay Description
The assay was performed in 384-well format. HEK cells stably expressing human GPR40 were plated at 7500 cells per well in growth medium (DMEM/10% fet...


US Patent US10676458 (2020)

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


(Homo sapiens (Human))
BDBM270289
PNG
(US10059667, Example 10)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(OCC2(F)CN(Cc3cc(ccc3C(F)(F)F)C(F)(F)F)C2)c1)C(O)=O
Show InChI InChI=1S/C26H26F7NO3/c1-15(23(35)36)22(16-5-6-16)17-3-2-4-20(10-17)37-14-24(27)12-34(13-24)11-18-9-19(25(28,29)30)7-8-21(18)26(31,32)33/h2-4,7-10,15-16,22H,5-6,11-14H2,1H3,(H,35,36)/t15-,22-/m0/s1
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n/an/an/an/a 0.900n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367245
PNG
(CHEMBL4163182)
Show SMILES [Na+].COc1cc(c(F)cn1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C28H28FNO4.Na/c1-16(28(31)32)27(20-8-9-20)21-10-7-19-11-12-24(34-25(19)13-21)18-5-3-17(4-6-18)22-14-26(33-2)30-15-23(22)29;/h3-7,10,13-16,20,24,27H,8-9,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/t16-,24?,27-;/m0./s1
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n/an/an/an/a 0.900n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50521269
PNG
(CHEMBL4591657)
Show SMILES COc1ccc(F)c(c1)[C@H]1CC[C@H](COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)CC1
Show InChI InChI=1S/C26H31FO4/c1-30-21-11-12-25(27)24(14-21)19-7-5-17(6-8-19)16-31-22-4-2-3-20(13-22)23(15-26(28)29)18-9-10-18/h2-4,11-14,17-19,23H,5-10,15-16H2,1H3,(H,28,29)/t17-,19-,23-/m0/s1
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n/an/an/an/a 0.940n/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay


ACS Med Chem Lett 10: 16-21 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00444
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM450618
PNG
((2S,3R)-3-cyclopropyl-3-((R or S)-2-(2′-fluo...)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2N1C)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C30H32FNO3/c1-18(30(33)34)29(22-9-10-22)23-11-8-21-12-15-27(32(2)28(21)16-23)20-6-4-19(5-7-20)25-17-24(35-3)13-14-26(25)31/h4-8,11,13-14,16-18,22,27,29H,9-10,12,15H2,1-3H3,(H,33,34)/p-1/t18-,27?,29-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Merch Sharp & Dohne Corp. Rahway

US Patent


Assay Description
The assay was performed in 384-well format. HEK cells stably expressing human GPR40 were plated at 7500 cells per well in growth medium (DMEM/10% fet...


US Patent US10676458 (2020)

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


(Homo sapiens (Human))
BDBM270310
PNG
(US10059667, Example 31)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(OCC2CCN(Cc3cc(ccc3C(F)(F)F)C(F)(F)F)CC2)c1)C(O)=O
Show InChI InChI=1S/C28H31F6NO3/c1-17(26(36)37)25(19-5-6-19)20-3-2-4-23(14-20)38-16-18-9-11-35(12-10-18)15-21-13-22(27(29,30)31)7-8-24(21)28(32,33)34/h2-4,7-8,13-14,17-19,25H,5-6,9-12,15-16H2,1H3,(H,36,37)/t17-,25-/m0/s1
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n/an/an/an/a 1n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM294020
PNG
((2S)-5-((4-(1-(1H-Tetrazol-5- yl)pent-3-yn-2- yl)p...)
Show SMILES COc1ccc(-c2csc3cnc(COc4ccc(cc4)[C@H](Cc4nnn[nH]4)C#CC)cc23)c(C)c1
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n/an/an/an/a 1n/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressin...


US Patent US10106553 (2018)


BindingDB Entry DOI: 10.7270/Q21Z46FD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50247167
PNG
(CHEMBL4097527)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc3nc(nn3c2)-c2ccc(OC(F)F)cc2)cc1
Show InChI InChI=1S/C26H21F2N3O4/c1-2-3-20(14-24(32)33)18-5-9-21(10-6-18)34-16-17-4-13-23-29-25(30-31(23)15-17)19-7-11-22(12-8-19)35-26(27)28/h4-13,15,20,26H,14,16H2,1H3,(H,32,33)/t20-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 receptor expressed in HEK293 cells assessed as increase in intracellular calcium flux after 2.5 hrs measured over 3 m...


J Med Chem 61: 934-945 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01411
BindingDB Entry DOI: 10.7270/Q2CZ39K5
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210153
PNG
(CHEMBL3884803)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)[C@@H]1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C29H29FO4/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32)/t17-,26-,28-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367218
PNG
(CHEMBL4159416)
Show SMILES [Na+].COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C29H29FO4.Na/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30;/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32);/q;+1/p-1/t17-,26?,28-;/m0./s1
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n/an/an/an/a 1.10n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50521271
PNG
(CHEMBL4534836)
Show SMILES COc1ccc(F)c(c1)[C@H]1CC[C@H](COc2cccc(c2)[C@@H]([C@@H](F)C(O)=O)C2CC2)CC1
Show InChI InChI=1S/C26H30F2O4/c1-31-20-11-12-23(27)22(14-20)17-7-5-16(6-8-17)15-32-21-4-2-3-19(13-21)24(18-9-10-18)25(28)26(29)30/h2-4,11-14,16-18,24-25H,5-10,15H2,1H3,(H,29,30)/t16-,17-,24-,25+/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay


ACS Med Chem Lett 10: 16-21 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00444
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367223
PNG
(CHEMBL4160527)
Show SMILES [Na+].COc1cc(c(F)cn1)-c1ccc(C2CCc3ccc(cc3O2)[C@@H]([C@H](C)C([O-])=O)C2CC2)c(F)c1
Show InChI InChI=1S/C28H27F2NO4.Na/c1-15(28(32)33)27(17-4-5-17)19-6-3-16-8-10-24(35-25(16)12-19)20-9-7-18(11-22(20)29)21-13-26(34-2)31-14-23(21)30;/h3,6-7,9,11-15,17,24,27H,4-5,8,10H2,1-2H3,(H,32,33);/q;+1/p-1/t15-,24?,27-;/m0./s1
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n/an/an/an/a 1.20n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50019941
PNG
(CHEMBL3287571)
Show SMILES Cc1cc(Cl)ccc1-c1cccc(COc2ccc(cc2)[C@H](CC(O)=O)c2nnnn2C)c1
Show InChI InChI=1S/C25H23ClN4O3/c1-16-12-20(26)8-11-22(16)19-5-3-4-17(13-19)15-33-21-9-6-18(7-10-21)23(14-24(31)32)25-27-28-29-30(25)2/h3-13,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1
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n/an/an/an/a 1.30n/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay


ACS Med Chem Lett 5: 517-21 (2014)


Article DOI: 10.1021/ml400501x
BindingDB Entry DOI: 10.7270/Q2028T3M
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50201693
PNG
(CHEMBL3904378)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(CC(C)C)Cc3ccsc3)c2)cc1
Show InChI InChI=1S/C29H33NO3S/c1-4-6-27(16-29(31)32)26-9-11-28(12-10-26)33-20-24-8-5-7-23(15-24)18-30(17-22(2)3)19-25-13-14-34-21-25/h5,7-15,21-22,27H,16-20H2,1-3H3,(H,31,32)/t27-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM270304
PNG
(US10059667, Example 25)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(OCC2CN(Cc3cc(ccc3C(F)(F)F)C(F)(F)F)C2)c1)C(O)=O
Show InChI InChI=1S/C26H27F6NO3/c1-15(24(34)35)23(17-5-6-17)18-3-2-4-21(10-18)36-14-16-11-33(12-16)13-19-9-20(25(27,28)29)7-8-22(19)26(30,31)32/h2-4,7-10,15-17,23H,5-6,11-14H2,1H3,(H,34,35)/t15-,23-/m0/s1
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n/an/an/an/a 1.40n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM270305
PNG
(US10059667, Example 26)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(OC[C@@H]2CCN(Cc3cc(ccc3C(F)(F)F)C(F)(F)F)C2)c1)C(O)=O
Show InChI InChI=1S/C27H29F6NO3/c1-16(25(35)36)24(18-5-6-18)19-3-2-4-22(12-19)37-15-17-9-10-34(13-17)14-20-11-21(26(28,29)30)7-8-23(20)27(31,32)33/h2-4,7-8,11-12,16-18,24H,5-6,9-10,13-15H2,1H3,(H,35,36)/t16-,17+,24-/m0/s1
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n/an/an/an/a 1.5n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367244
PNG
(CHEMBL4166625)
Show SMILES [Na+].COc1cc(ccn1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C28H29NO4.Na/c1-17(28(30)31)27(21-8-9-21)23-10-7-20-11-12-24(33-25(20)15-23)19-5-3-18(4-6-19)22-13-14-29-26(16-22)32-2;/h3-7,10,13-17,21,24,27H,8-9,11-12H2,1-2H3,(H,30,31);/q;+1/p-1/t17-,24?,27-;/m0./s1
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n/an/an/an/a 1.60n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367225
PNG
(CHEMBL4165008)
Show SMILES [Na+].COc1cc(c(F)cn1)-c1cnc(C2CCc3ccc(cc3O2)[C@@H]([C@H](C)C([O-])=O)C2CC2)c(F)c1
Show InChI InChI=1S/C27H26F2N2O4.Na/c1-14(27(32)33)25(16-4-5-16)17-6-3-15-7-8-22(35-23(15)10-17)26-20(28)9-18(12-31-26)19-11-24(34-2)30-13-21(19)29;/h3,6,9-14,16,22,25H,4-5,7-8H2,1-2H3,(H,32,33);/q;+1/p-1/t14-,22?,25-;/m0./s1
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n/an/an/an/a 1.60n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210146
PNG
(CHEMBL3883819)
Show SMILES COc1ccc(F)c(c1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50010921
PNG
(CHEMBL3265144)
Show SMILES COc1cc(c(F)cn1)-c1ccc(COc2cc(ccn2)[C@@H](CC(O)=O)C2CC2)cc1[C@@H]1CCCC1(C)C
Show InChI InChI=1S/C31H35FN2O4/c1-31(2)11-4-5-26(31)24-13-19(6-9-22(24)25-15-28(37-3)34-17-27(25)32)18-38-29-14-21(10-12-33-29)23(16-30(35)36)20-7-8-20/h6,9-10,12-15,17,20,23,26H,4-5,7-8,11,16,18H2,1-3H3,(H,35,36)/t23-,26-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr ...


ACS Med Chem Lett 5: 384-9 (2014)


Article DOI: 10.1021/ml4005123
BindingDB Entry DOI: 10.7270/Q2348MW2
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367222
PNG
(CHEMBL4162778)
Show SMILES [Na+].COc1ccc(F)c(c1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C28H28FNO4.Na/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29;/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32);/q;+1/p-1/t16-,25?,27-;/m0./s1
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n/an/an/an/a 1.70n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM270279
PNG
((2S,3R)-3-(3-(((S)-1-(2,5-bis(trifluoromethyl)benz...)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(O[C@H]2CCCN(Cc3cc(ccc3C(F)(F)F)C(F)(F)F)C2)c1)C(O)=O
Show InChI InChI=1S/C27H29F6NO3/c1-16(25(35)36)24(17-7-8-17)18-4-2-5-21(13-18)37-22-6-3-11-34(15-22)14-19-12-20(26(28,29)30)9-10-23(19)27(31,32)33/h2,4-5,9-10,12-13,16-17,22,24H,3,6-8,11,14-15H2,1H3,(H,35,36)/t16-,22-,24-/m0/s1
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US Patent
n/an/an/an/a 1.90n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50367242
PNG
(CHEMBL4159022)
Show SMILES [Na+].COc1cc(ccn1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
Show InChI InChI=1S/C27H28N2O4.Na/c1-16(27(30)31)26(18-4-5-18)20-6-3-17-8-10-23(33-24(17)13-20)22-9-7-21(15-29-22)19-11-12-28-25(14-19)32-2;/h3,6-7,9,11-16,18,23,26H,4-5,8,10H2,1-2H3,(H,30,31);/q;+1/p-1/t16-,23?,26-;/m0./s1
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n/an/an/an/a 1.90n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 9: 685-690 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00149
BindingDB Entry DOI: 10.7270/Q29C70ZD
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50201656
PNG
(CHEMBL3966739)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CC3)c2)cc1
Show InChI InChI=1S/C28H29NO3S/c1-2-4-25(16-28(30)31)24-7-11-27(12-8-24)32-19-22-6-3-5-21(15-22)17-29(26-9-10-26)18-23-13-14-33-20-23/h3,5-8,11-15,20,25-26H,9-10,16-19H2,1H3,(H,30,31)/t25-/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
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 1.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50201678
PNG
(CHEMBL3896509)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccncc3)c2)cc1
Show InChI InChI=1S/C31H30N2O3S/c1-2-4-29(18-31(34)35)28-7-9-30(10-8-28)36-22-26-6-3-5-25(17-26)20-33(21-27-13-16-37-23-27)19-24-11-14-32-15-12-24/h3,5-17,23,29H,18-22H2,1H3,(H,34,35)/t29-/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50522617
PNG
(CHEMBL4461095)
Show SMILES COc1cc(c(F)cn1)-c1ccc2[C@@H](CCc2c1)Oc1cccc([C@@H]([C@H](C)C(O)=O)C2CC2)c1F
Show InChI InChI=1S/C28H27F2NO4/c1-15(28(32)33)26(16-6-7-16)20-4-3-5-24(27(20)30)35-23-11-9-17-12-18(8-10-19(17)23)21-13-25(34-2)31-14-22(21)29/h3-5,8,10,12-16,23,26H,6-7,9,11H2,1-2H3,(H,32,33)/t15-,23+,26-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation ...


Bioorg Med Chem Lett 29: 1842-1848 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.050
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM300899
PNG
(3-(4-((3-(2- Methylphenyl)benzo[b]thiophen- 5-yl)m...)
Show SMILES CC#CC(CC(O)=O)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1
Show InChI InChI=1S/C28H24O3S/c1-3-6-22(16-28(29)30)21-10-12-23(13-11-21)31-17-20-9-14-27-25(15-20)26(18-32-27)24-8-5-4-7-19(24)2/h4-5,7-15,18,22H,16-17H2,1-2H3,(H,29,30)
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n/an/an/an/a 2n/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressin...


US Patent US10131648 (2018)


BindingDB Entry DOI: 10.7270/Q22F7QHS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM168170
PNG
(US9688642, 3)
Show SMILES CCCCc1nc(COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)cnc1-c1cc(OC)ccc1F
Show InChI InChI=1S/C28H31FN2O4/c1-3-4-8-26-28(24-14-21(34-2)11-12-25(24)29)30-16-20(31-26)17-35-22-7-5-6-19(13-22)23(15-27(32)33)18-9-10-18/h5-7,11-14,16,18,23H,3-4,8-10,15,17H2,1-2H3,(H,32,33)/t23-/m0/s1
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n/an/an/an/a 2n/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressin...


US Patent US9688642 (2017)


BindingDB Entry DOI: 10.7270/Q2QV3JQX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM168191
PNG
(US9688642, 2)
Show SMILES COc1cc(c(F)cn1)-c1ncc(COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)nc1CC(C)C
Show InChI InChI=1S/C27H30FN3O4/c1-16(2)9-24-27(22-11-25(34-3)29-14-23(22)28)30-13-19(31-24)15-35-20-6-4-5-18(10-20)21(12-26(32)33)17-7-8-17/h4-6,10-11,13-14,16-17,21H,7-9,12,15H2,1-3H3,(H,32,33)/t21-/m0/s1
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n/an/an/an/a 2n/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressin...


US Patent US9688642 (2017)


BindingDB Entry DOI: 10.7270/Q2QV3JQX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM168171
PNG
(US9688642, 1)
Show SMILES COc1ccc(F)c(c1)-c1ncc(COc2cccc(c2)[C@@H](CC(O)=O)C2CC2)nc1CC(C)(C)C
Show InChI InChI=1S/C29H33FN2O4/c1-29(2,3)15-26-28(24-13-21(35-4)10-11-25(24)30)31-16-20(32-26)17-36-22-7-5-6-19(12-22)23(14-27(33)34)18-8-9-18/h5-7,10-13,16,18,23H,8-9,14-15,17H2,1-4H3,(H,33,34)/t23-/m0/s1
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n/an/an/an/a 2n/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressin...


US Patent US9688642 (2017)


BindingDB Entry DOI: 10.7270/Q2QV3JQX
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM270286
PNG
(US10059667, Example 7)
Show SMILES C[C@@H]([C@@H](C1CC1)c1cccc(O[C@@H]2CCCN(Cc3cc(ccc3C(F)(F)F)C(F)(F)F)C2)c1)C(O)=O
Show InChI InChI=1S/C27H29F6NO3/c1-16(25(35)36)24(17-7-8-17)18-4-2-5-21(13-18)37-22-6-3-11-34(15-22)14-19-12-20(26(28,29)30)9-10-23(19)27(31,32)33/h2,4-5,9-10,12-13,16-17,22,24H,3,6-8,11,14-15H2,1H3,(H,35,36)/t16-,22+,24-/m0/s1
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n/an/an/an/a 2n/an/a7.425



Merck Sharp & Dohme Corp

US Patent


Assay Description
FLIPR (Fluorimetric Imaging Plate Reader, Molecular Devices) assays were performed to measure agonist-induced calcium mobilization of the stable clon...


US Patent US10059667 (2018)


BindingDB Entry DOI: 10.7270/Q2348ND6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50201688
PNG
(CHEMBL3923431)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCCCC3)c2)cc1
Show InChI InChI=1S/C31H35NO3S/c1-2-7-28(19-31(33)34)27-12-14-30(15-13-27)35-22-25-9-6-8-24(18-25)20-32(21-26-16-17-36-23-26)29-10-4-3-5-11-29/h6,8-9,12-18,23,28-29H,3-5,10-11,19-22H2,1H3,(H,33,34)/t28-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 20 hrs by beta-gal based luciferase reporter gene assay


ACS Med Chem Lett 7: 1134-1138 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00331
BindingDB Entry DOI: 10.7270/Q2K35WN3
More data for this
Ligand-Target Pair
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