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:	CHEMBL550418
	Name:	1-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C20H16N2O4/c1-26-18-10-12(6-8-16(18)23)11-5-7-13-15(9-11)21-19-14(22-20(13)25)3-2-4-17(19)24/h2-10,21,23-24H,1H3,(H,22,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.8	experimental value
6.048467	pls: PLS model of diverse drug-like compounds (Training set)
6.386542	bmlr: MLR model of diverse drug-like compounds (Training set)