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)]
| Value | Source or prediction |
|---|---|
| 5.92 |
experimental value |
| 5.3493 |
Eq.1: Antiviral binding affinity for NNRTIs (training) |