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: | CHEMBL2003785 | |
|---|---|---|
| Name: | N-[(3-fluorophenyl)methyl]-7H-purin-6-amine | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H10FN5/c13-9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.7 |
experimental value |
| 5.919375 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 6.849362 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID20217234 | US EPA CompTox Dashboard |