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: | CHEMBL1984402 | |
|---|---|---|
| Name: | 5-acetyl-4-amino-2-methyl-6-phenylpyridazin-3-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H13N3O2/c1-8(17)10-11(14)13(18)16(2)15-12(10)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3 |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 4.1 |
experimental value |
| 4.546453 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 5.325894 |
bmlr: MLR model of diverse drug-like compounds (Training set) |