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: | CHEMBL1989267 | |
|---|---|---|
| Name: | N-[4-[4-amino-7-[3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C31H32N6O3S/c1-36(2)14-13-33-27(38)12-10-21-17-34-30(32)28-22(18-41-29(21)28)19-9-11-23(26(16-19)40-4)35-31(39)25-15-20-7-5-6-8-24(20)37(25)3/h5-12,15-18H,13-14H2,1-4H3,(H2,32,34)(H,33,38)(H,35,39) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.7 |
experimental value |
| 5.714724 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.7989 |
bmlr: MLR model of diverse drug-like compounds (Training set) |