LY-510929

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Molecule Category Free-form
UNII 0YSL9C6AHT
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 KWSPYUOBNIMILB-SANMLTNESA-N
Smiles Cc1oc(nc1CCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)c4cccs4
InChI
InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25NO5S
Molecular Weight 463.55
AlogP 5.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 110.03
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
8.91-9 - - - -
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
3.98-4 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.63e-08-9 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL77502
FDA SRS 0YSL9C6AHT
PubChem 9890585
SureChEMBL SCHEMBL362615
CONTENTS