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: | CHEMBL1983923 | |
|---|---|---|
| Name: | 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.7 |
experimental value |
| 6.815145 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.776649 |
bmlr: MLR model of diverse drug-like compounds (Training set) |