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:	CHEMBL1997041
	Name:	4-(4-fluoro-3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C13H10FN3/c1-8-6-9(2-3-11(8)14)12-10-4-5-15-13(10)17-7-16-12/h2-7H,1H3,(H,15,16,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.4	experimental value
5.739368	pls: PLS model of diverse drug-like compounds (Training set)
6.275792	bmlr: MLR model of diverse drug-like compounds (Training set)