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:	CHEMBL1973516
	Name:	2-[4-(4-ethylpiperazin-1-yl)anilino]-4-(1H-indazol-5-ylamino)pyrimidine-5-carbonitrile
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C24H25N9/c1-2-32-9-11-33(12-10-32)21-6-3-19(4-7-21)29-24-26-15-18(14-25)23(30-24)28-20-5-8-22-17(13-20)16-27-31-22/h3-8,13,15-16H,2,9-12H2,1H3,(H,27,31)(H2,26,28,29,30)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.6	experimental value
7.114203	pls: PLS model of diverse drug-like compounds (Training set)
6.768417	bmlr: MLR model of diverse drug-like compounds (Training set)