((1S)-5-{3-[4-(1H-INDOL-6-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-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 DIEDSCKQKIQIST-QHCPKHFHSA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4ccc5cc[nH]c5c4)ccc12
InChI
InChI=1S/C28H27NO4/c30-28(31)18-23-5-4-22-16-25(10-11-26(22)23)33-15-1-14-32-24-8-6-19(7-9-24)21-3-2-20-12-13-29-27(20)17-21/h2-3,6-13,16-17,23,29H,1,4-5,14-15,18H2,(H,30,31)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27NO4
Molecular Weight 441.52
AlogP 5.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 71.55
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 33.0

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 1
151530.48 - - - -
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
666668599.39 - - - -
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
1380384.26 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
151530.48-666668599.39 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220893
PubChem 16110438
SureChEMBL SCHEMBL1400787
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