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: | CHEMBL1964948 | |
|---|---|---|
| Name: | 3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-N-methylbenzamide | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H38N6O2/c1-31(2,3)27-21-28(33-30(39)32-26-17-10-13-22-12-7-8-16-25(22)26)37(34-27)24-15-9-14-23(20-24)29(38)36(6)19-11-18-35(4)5/h7-10,12-17,20-21H,11,18-19H2,1-6H3,(H2,32,33,39) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.3 |
experimental value |
| 5.787073 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.648267 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |