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BDBM50158345 5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole::CHEMBL224720

SMILES: FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F

InChI Key: InChIKey=OYMNPJXKQVTQTR-UHFFFAOYSA-N

Data: 7 IC50  2 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 9 hits for monomerid = 50158345   
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
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a>10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a 4.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/an/an/a 270n/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Ho...


Bioorg Med Chem Lett 22: 527-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.085
BindingDB Entry DOI: 10.7270/Q2PG1S67
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/an/an/a>2.50E+4n/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 22: 527-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.085
BindingDB Entry DOI: 10.7270/Q2PG1S67
More data for this
Ligand-Target Pair