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: | CHEMBL1977749 | |
|---|---|---|
| Name: | N-(2-phenyl-8-prop-2-enylchromen-4-ylidene)hydroxylamine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H15NO2/c1-2-7-14-10-6-11-15-16(19-20)12-17(21-18(14)15)13-8-4-3-5-9-13/h2-6,8-12,20H,1,7H2 |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.8 |
experimental value |
| 6.16317 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.102154 |
bmlr: MLR model of diverse drug-like compounds (Training set) |