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: | CHEMBL1996048 | |
|---|---|---|
| Name: | 4-(2-aminoethylamino)-2-(4-methylphenyl)-1H-indole-7-carboxamide | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H20N4O/c1-11-2-4-12(5-3-11)16-10-14-15(21-9-8-19)7-6-13(18(20)23)17(14)22-16/h2-7,10,21-22H,8-9,19H2,1H3,(H2,20,23) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.8 |
experimental value |
| 6.639207 |
pls: PLS model of diverse drug-like compounds (Training set) |
| 6.42949 |
bmlr: MLR model of diverse drug-like compounds (Training set) |