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:	CHEMBL1993661
	Name:	2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C20H22ClN5O5S/c1-22-32(27,28)17-8-6-5-7-14(17)25-19-13(21)11-23-20(26-19)24-12-9-15(29-2)18(31-4)16(10-12)30-3/h5-11,22H,1-4H3,(H2,23,24,25,26)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
9.5	experimental value
9.504633	pls: PLS model of diverse drug-like compounds (Training set)
7.078393	bmlr: MLR model of diverse drug-like compounds (Training set)