(S)-3-(4-(2-(3-BROMO-9H-CARBAZOL-9-YL)ETHOXY)PHENYL)-2-ETHOXYPROPANOIC 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 WRSFLISDAGMKHV-DEOSSOPVSA-N
Smiles CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4cc(Br)ccc24)cc1)C(=O)O
InChI
InChI=1S/C25H24BrNO4/c1-2-30-24(25(28)29)15-17-7-10-19(11-8-17)31-14-13-27-22-6-4-3-5-20(22)21-16-18(26)9-12-23(21)27/h3-12,16,24H,2,13-15H2,1H3,(H,28,29)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24BrNO4
Molecular Weight 482.37
AlogP 6.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 60.69
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 31.0

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
2398.83-2400 - - - -
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
330-331.13 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.000794-2400 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL167430
PubChem 10896153
SureChEMBL SCHEMBL7528811
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