{(1S)-5-[3-(3-METHYLPHENOXY)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 NWTGXSVYKLAVJS-KRWDZBQOSA-N
Smiles Cc1cccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c1
InChI
InChI=1S/C21H24O4/c1-15-4-2-5-18(12-15)24-10-3-11-25-19-8-9-20-16(13-19)6-7-17(20)14-21(22)23/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3,(H,22,23)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24O4
Molecular Weight 340.41
AlogP 4.48
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 55.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

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
17856650.56 - - - -
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
125892.54 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
125892.54-17856650.56 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220628
PubChem 16110514
SureChEMBL SCHEMBL1400621
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