Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.
Compound
| ID: | CHEMBL1992937 | |
|---|---|---|
| Name: | N-(5-methylpyridin-2-yl)-6-nitro-1H-benzimidazol-2-amine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H11N5O2/c1-8-2-5-12(14-7-8)17-13-15-10-4-3-9(18(19)20)6-11(10)16-13/h2-7H,1H3,(H2,14,15,16,17) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.1 |
experimental value |
| 6.169612 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.865493 |
bmlr: MLR model of diverse drug-like compounds (Training set) |