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:	CHEMBL1997007
	Name:	4-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-propylbenzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H21N5O/c1-3-10-20-17(24)12-5-7-13(8-6-12)21-18-22-15(4-2)14-9-11-19-16(14)23-18/h5-9,11H,3-4,10H2,1-2H3,(H,20,24)(H2,19,21,22,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.5	experimental value
7.399842	pls: PLS model of diverse drug-like compounds (Training set)
6.905312	bmlr: MLR model of diverse drug-like compounds (Training set)