Compound Detail

CHEMBL5179131

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N#Cc1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179131
Phase	Preclinical
Structure Type	MOL
InChI Key	VWXCQCAVLRAQIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

4.43

ALogP

HBA

HBD

86.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.8

IC50 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	8.4	7.805	4.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	EC50	6.8	5.66	160.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	4.0	nM	8.4	Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapt...	34992038
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	61.0	nM	7.21	Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as...	34992038
Leucine-rich repeat serine/threonine-protein kinase 2	EC50	=	160.0	nM	6.8	Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) tran...	34992038
Leucine-rich repeat serine/threonine-protein kinase 2	EC50	=	30000.0	nM	4.52	Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfec...	34992038

PubMed	DOI	Target Context	# Activities
34992038	10.1016/j.ejmech.2021.114080	Leucine-rich repeat serine/threonine-protein kinase 2	5
34992038	10.1016/j.ejmech.2021.114080	Unchecked	2

Data from ChEMBL 36 via Core Engine