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: | CHEMBL1978167 | |
|---|---|---|
| Name: | 2-bromo-6-(1-methylindol-3-yl)-5H-pyrrolo[2,3-b]pyrazine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H11BrN4/c1-20-8-10(9-4-2-3-5-13(9)20)11-6-12-15(19-11)17-7-14(16)18-12/h2-8H,1H3,(H,17,19) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.9 |
experimental value |
| 6.319809 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.919947 |
bmlr: MLR model of diverse drug-like compounds (Training set) |