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: | CHEMBL225519 | |
|---|---|---|
| Name: | 2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.1 |
experimental value |
| 5.632259 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.773701 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |