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:	CHEMBL1999414
	Name:	4-amino-N-[3-(diethylamino)propyl]-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C29H34N6O2S/c1-4-35(5-2)15-7-14-31-28(36)23-17-32-27(30)25-24(18-38-26(23)25)20-10-12-21(13-11-20)33-29(37)34-22-9-6-8-19(3)16-22/h6,8-13,16-18H,4-5,7,14-15H2,1-3H3,(H2,30,32)(H,31,36)(H2,33,34,37)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.9	experimental value
6.015529	pls: PLS model of diverse drug-like compounds (Training set)
6.538006	bmlr: MLR model of diverse drug-like compounds (Training set)