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:	CHEMBL422897
	Name:	2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6	experimental value
5.887863	pls: PLS model of diverse drug-like compounds (Training set)
5.919849	bmlr: MLR model of diverse drug-like compounds (Training set)