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:	CHEMBL1970873
	Name:	8-methyl-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C14H12N2O/c1-9-6-7-11-10(8-9)14(17)16-13-5-3-2-4-12(13)15-11/h2-8,15H,1H3,(H,16,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.1	experimental value
4.187418	pls: PLS model of diverse drug-like compounds (Training set)
4.889094	bmlr: MLR model of diverse drug-like compounds (Training set)