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: | CHEMBL1968130 | |
|---|---|---|
| Name: | 5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H4ClN5/c6-3-1-8-2-4-9-10-5(7)11(3)4/h1-2H,(H2,7,10) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 4.3 |
experimental value |
| 4.686127 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 4.084869 |
bmlr: MLR model of diverse drug-like compounds (Training set) |