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