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: | CHEMBL1995765 | |
|---|---|---|
| Name: | 3-amino-2-pyridin-2-yl-1H-pyrazol-5-one | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H8N4O/c9-6-5-8(13)11-12(6)7-3-1-2-4-10-7/h1-5H,9H2,(H,11,13) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.2 |
experimental value |
| 4.757376 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.227178 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |