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:	CHEMBL1992607
	Name:	4-amino-6,7,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-5-one
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C7H9N5O/c8-5-4-6(12-3-11-5)9-1-2-10-7(4)13/h3H,1-2H2,(H,10,13)(H3,8,9,11,12)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.5	experimental value
4.701133	pls: PLS model of diverse drug-like compounds (Training set)
5.010124	bmlr: MLR model of diverse drug-like compounds (Training set)