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: | CHEMBL1978713 | |
|---|---|---|
| Name: | 3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide | |
| Description: | ||
| Labels: | Testing | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H19N3O2S/c1-10-8-11(2)21-18-14(10)15(19)16(24-18)17(22)20-9-12-4-6-13(23-3)7-5-12/h4-8H,9,19H2,1-3H3,(H,20,22) |
Properties
pKi: LRRK2 inhibition as log(1/Ki)
| Value | Source or prediction |
|---|---|
| 6 |
experimental value |
| 6.088613 |
pls: PLS model of diverse drug-like compounds (Validation set) |
| 5.943483 |
bmlr: MLR model of diverse drug-like compounds (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40357702 | US EPA CompTox Dashboard |