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: | CHEMBL1995211 | |
|---|---|---|
| Name: | N-tert-butyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H18N4/c1-16(2,3)20-15-13-12(11-7-5-4-6-8-11)9-17-14(13)18-10-19-15/h4-10H,1-3H3,(H2,17,18,19,20) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.8 |
experimental value |
| 7.320966 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.289394 |
bmlr: MLR model of diverse drug-like compounds (Training set) |