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: | CHEMBL2004033 | |
|---|---|---|
| Name: | 3-bromo-1H-pyrazolo[1,5-a]pyridin-2-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H5BrN2O/c8-6-5-3-1-2-4-10(5)9-7(6)11/h1-4H,(H,9,11) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.6 |
experimental value |
| 5.227345 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 5.047389 |
bmlr: MLR model of diverse drug-like compounds (Training set) |