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: | CHEMBL1986590 | |
|---|---|---|
| Name: | 3-(1H-indol-3-ylmethylidene)-1H-indol-2-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H12N2O/c20-17-14(13-6-2-4-8-16(13)19-17)9-11-10-18-15-7-3-1-5-12(11)15/h1-10,18H,(H,19,20) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.2 |
experimental value |
| 6.220589 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.435868 |
bmlr: MLR model of diverse drug-like compounds (Training set) |