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: | CHEMBL2001613 | |
|---|---|---|
| Name: | 5-bromo-1,2-dihydroindazol-3-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.4 |
experimental value |
| 5.310356 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 4.85286 |
bmlr: MLR model of diverse drug-like compounds (Training set) |