(S)-3-(4-(2-(9H-PYRIDO[3,4-B]INDOL-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 OCSNIPAKIFPWTJ-QHCPKHFHSA-N
Smiles CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccncc24)cc1)C(=O)O
InChI
InChI=1S/C24H24N2O4/c1-2-29-23(24(27)28)15-17-7-9-18(10-8-17)30-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16,23H,2,13-15H2,1H3,(H,27,28)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N2O4
Molecular Weight 404.46
AlogP 4.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 73.58
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 30.0

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
141.25 - - - -
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
10.96 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10.96-141.25 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL166637
SureChEMBL SCHEMBL7532713
CONTENTS