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:	CHEMBL1998953
	Name:	5-phenyl-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H18N4/c1-3-7-13(8-4-1)14-11-18-16-15(14)17(20-12-19-16)21-9-5-2-6-10-21/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,18,19,20)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.7	experimental value
7.468668	pls: PLS model of diverse drug-like compounds (Training set)
6.33421	bmlr: MLR model of diverse drug-like compounds (Training set)