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BDBM50466485 CHEMBL4288001

SMILES: CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1

InChI Key: InChIKey=SVPBWNODTIJLNU-YJBOKZPZSA-N

Data: 10 IC50  3 EC50

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 13 hits for monomerid = 50466485   
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))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assa...

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human OATP1BA

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a 46n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at GPR40 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at GPR119 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human MRP2

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch-clamp assay

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a 8.47E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a 6.05E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a 3.95E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B3

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))		BDBM50466485
PNG
(CHEMBL4288001)
Show SMILES CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 |r|
Show InChI InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem 26: 5780-5791 (2018)


Article DOI: 10.1016/j.bmc.2018.10.019
BindingDB Entry DOI: 10.7270/Q2319ZKH
More data for this
Ligand-Target Pair