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SMILES: CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1

InChI Key: InChIKey=FHRWHNJJQGSCQC-LJAQVGFWSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50200369   
Target/Host
(Institution)
LigandTarget/Host
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))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation cou...


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))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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4.70n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 9.10n/an/an/an/a



Lilly Research Laboratories

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))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 134n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay


Eur J Med Chem 152: 175-194 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.023
BindingDB Entry DOI: 10.7270/Q2FT8PKV
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 9.10n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 8.70n/an/an/an/a


TBA



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


(Mus musculus)
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 0.850n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Rattus norvegicus)
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 2n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/a 2.5n/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma/Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 233n/an/an/an/a



Shanghai University

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by calcium-4 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))
BDBM50200369
PNG
(CHEMBL3915620)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OCc2ccc(CN3CCC4(CC3)C=Cc3ccccc43)cc2)cc1 |r,c:26|
Show InChI InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
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n/an/an/an/a 233n/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Agonist activity at FFA1 receptor (unknown origin)


Bioorg Med Chem 24: 5481-5494 (2016)


Article DOI: 10.1016/j.bmc.2016.09.004
BindingDB Entry DOI: 10.7270/Q2BR8V4G
More data for this
Ligand-Target Pair