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:	CHEMBL1977931
	Name:	1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C14H11N3O/c1-9(18)10-4-2-3-5-11(10)13-12-6-7-15-14(12)17-8-16-13/h2-8H,1H3,(H,15,16,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.9	experimental value
5.78622	pls: PLS model of diverse drug-like compounds (Training set)
5.961425	bmlr: MLR model of diverse drug-like compounds (Training set)