((1S)-5-{3-[4-(3-THIENYL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1HINDEN-1-YL)ACETIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YHQDLCWZPPUBLZ-IBGZPJMESA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4ccsc4)ccc12
InChI
InChI=1S/C24H24O4S/c25-24(26)15-19-3-2-18-14-22(8-9-23(18)19)28-12-1-11-27-21-6-4-17(5-7-21)20-10-13-29-16-20/h4-10,13-14,16,19H,1-3,11-12,15H2,(H,25,26)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24O4S
Molecular Weight 408.51
AlogP 5.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 84.0
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 2
169492310.51 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
1548816.62 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1548816.62-169492310.51 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL375748
PubChem 16110436
SureChEMBL SCHEMBL1400569
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