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: | CHEMBL1984500 | |
|---|---|---|
| Name: | 4-bromo-2,3-dihydroisoindol-1-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H6BrNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 4.5 |
experimental value |
| 5.296139 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 4.386439 |
bmlr: MLR model of diverse drug-like compounds (Training set) |