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:	CHEMBL1996649
	Name:	4-amino-N-[3-(diethylamino)propyl]-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C28H31FN6O2S/c1-3-35(4-2)14-6-13-31-27(36)22-16-32-26(30)24-23(17-38-25(22)24)18-9-11-20(12-10-18)33-28(37)34-21-8-5-7-19(29)15-21/h5,7-12,15-17H,3-4,6,13-14H2,1-2H3,(H2,30,32)(H,31,36)(H2,33,34,37)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6	experimental value
6.058275	pls: PLS model of diverse drug-like compounds (Training set)
6.561452	bmlr: MLR model of diverse drug-like compounds (Training set)