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: | CHEMBL2005478 | |
|---|---|---|
| Name: | 2-bromo-6-(5-methoxy-1-methylindol-3-yl)-5H-pyrrolo[2,3-b]pyrazine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H13BrN4O/c1-21-8-11(10-5-9(22-2)3-4-14(10)21)12-6-13-16(20-12)18-7-15(17)19-13/h3-8H,1-2H3,(H,18,20) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6 |
experimental value |
| 6.216099 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.836791 |
bmlr: MLR model of diverse drug-like compounds (Training set) |