Compound Detail

CHEMBL5404275

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404275
Phase	Preclinical
Structure Type	MOL
InChI Key	DJWGKYTXNGNPLC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

4.29

ALogP

HBA

HBD

66.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.57

IC50 2 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	8.38	8.17	4.2	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	EC50	6.57	6.245	270.0	2

Parameter	Value	Units	Species
T1/2	0.1017	hr	Mus musculus
T1/2	0.4667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	4.19	nM	8.38	Inhibition of LRRK2 G2019S mutant (unknown origin)	36049274
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	11.0	nM	7.96	Inhibition of wildtype full length LRRK2 (unknown origin)	36049274
Leucine-rich repeat serine/threonine-protein kinase 2	EC50	=	270.0	nM	6.57	Inhibition of LRRK2 G2019S mutant in HEK293 cells	36049274
Leucine-rich repeat serine/threonine-protein kinase 2	EC50	=	1210.0	nM	5.92	Inhibition of wildtype full length LRRK2 in HEK293 cells	36049274

PubMed	DOI	Target Context	# Activities
36049274	10.1016/j.ejmech.2022.114693	ADMET	5
36049274	10.1016/j.ejmech.2022.114693	Leucine-rich repeat serine/threonine-protein kinase 2	4
36049274	10.1016/j.ejmech.2022.114693	Unchecked	1

Data from ChEMBL 36 via Core Engine