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:	CHEMBL1980407
	Name:	5-[5-(2-amino-3-phenylpropoxy)pyridin-3-yl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C27H24N4O2/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(32)31-26)14-22-7-4-10-30-22/h1-10,12-16,21,30H,11,17,28H2,(H,31,32)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
8.2	experimental value
8.08729	pls: PLS model of diverse drug-like compounds (Training set)
6.817252	bmlr: MLR model of diverse drug-like compounds (Training set)