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: | CHEMBL1985681 | |
|---|---|---|
| Name: | 3-(5-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H15N3O2/c19-9-10-4-6-14-12(8-10)17(18(23)21-14)15-7-5-11-13(20-15)2-1-3-16(11)22/h4-8,16-17,22H,1-3H2,(H,21,23) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.9 |
experimental value |
| 5.657921 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 6.255723 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |