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:	CHEMBL262623
	Name:	6-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C13H13N5/c14-12-11-13(17-8-16-12)15-7-6-10(18-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.941354	pls: PLS model of diverse drug-like compounds (Validation set)
6.490864	bmlr: MLR model of diverse drug-like compounds (Validation set)