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: | CHEMBL1970340 | |
|---|---|---|
| Name: | 3-(3-amino-1,2-benzoxazol-4-yl)phenol | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H10N2O2/c14-13-12-10(5-2-6-11(12)17-15-13)8-3-1-4-9(16)7-8/h1-7,16H,(H2,14,15) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 6.056728 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.257837 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |