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: | CHEMBL1992371 | |
|---|---|---|
| Name: | 1-(1,4-dihydropyrazin-2-yl)-3-(5-oxonaphthalen-1-ylidene)urea | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H12N4O2/c20-13-6-2-3-10-11(13)4-1-5-12(10)18-15(21)19-14-9-16-7-8-17-14/h1-9,16-17H,(H,19,21) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 5.8 |
experimental value |
| 5.732853 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 6.505753 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |