Compound Detail

CHEMBL4065697

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C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4065697
Phase	Preclinical
Structure Type	MOL
InChI Key	CUVZGGCTBOIZBH-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

3.18

ALogP

HBA

HBD

76.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	8.7	8.3975	2.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	2.0	nM	8.7	Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m...	28245354
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	2.0	nM	8.7	Km ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compoun...	-
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	5.0	nM	8.3	Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells aft...	28245354
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	13.0	nM	7.89	Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m...	28245354

PubMed	DOI	Target Context	# Activities
28245354	10.1021/acs.jmedchem.7b00045	ADMET	5
28245354	10.1021/acs.jmedchem.7b00045	Leucine-rich repeat serine/threonine-protein kinase 2	4

Data from ChEMBL 36 via Core Engine