Compound Detail

CHEMBL5197876

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Cn1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5197876
Phase	Preclinical
Structure Type	MOL
InChI Key	FTBZYYASIWGXBA-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

4.32

ALogP

HBA

HBD

82.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.92

EC50 1 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.92	7.54	12.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	EC50	6.54	6.54	290.0	1

Parameter	Value	Units	Species
T1/2	0.1233	hr	Mus musculus
T1/2	0.6833	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	=	12.0	nM	7.92	Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapt...	34992038
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	69.0	nM	7.16	Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as...	34992038
Leucine-rich repeat serine/threonine-protein kinase 2	EC50	=	290.0	nM	6.54	Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) tran...	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	ADMET	5
34992038	10.1016/j.ejmech.2021.114080	Unchecked	2

Data from ChEMBL 36 via Core Engine