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: | CHEMBL1997335 | |
|---|---|---|
| Name: | 4-(3,4-dimethoxyphenyl)-8-methoxy-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H18N2O3/c1-23-16-10-8-14-19-13(16)5-4-6-15(19)21-22-20(14)12-7-9-17(24-2)18(11-12)25-3/h4-11,21H,1-3H3 |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6.6 |
experimental value |
| 6.521583 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 6.449933 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |