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: | CHEMBL1980376 | |
|---|---|---|
| Name: | 4-(3-methylphenyl)-1,2-benzoxazol-3-amine | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H12N2O/c1-9-4-2-5-10(8-9)11-6-3-7-12-13(11)14(15)16-17-12/h2-8H,1H3,(H2,15,16) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 4.8 |
experimental value |
| 5.744529 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.168608 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |