10967/202 - QDB Compounds

QsarDB Repository

Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.

Compound

ID:32
Name:1-(5-chloropyridin-2-yl)-3-[(1R)-1-cyclohexylethyl]thiourea
Description:CHEMBL302866, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:pyridine, original_value
CAS:
InChi Code:InChI=1S/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)

Properties

pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]

ValueSource or prediction
5.92

experimental value

5.3493

Eq.1: Antiviral binding affinity for NNRTIs (training)