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: | CHEMBL1975903 | |
|---|---|---|
| Name: | 4-(2-methoxyphenyl)-N-(3-methylsulfonylphenyl)pyrimidin-2-amine | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H17N3O3S/c1-24-17-9-4-3-8-15(17)16-10-11-19-18(21-16)20-13-6-5-7-14(12-13)25(2,22)23/h3-12H,1-2H3,(H,19,20,21) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.2 |
experimental value |
| 5.748781 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.98039 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |