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:29
Name:1-(5-bromopyridin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
Description:CHEMBL295585, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:pyridine, original_value
CAS:
InChi Code:InChI=1S/C14H13BrFN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)

Properties

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

ValueSource or prediction
6.22

experimental value

5.8956

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