Compound Detail

CHEMBL5196289

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Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5196289
Phase	Preclinical
Structure Type	MOL
InChI Key	DEGARPIDHOFUNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

3.76

ALogP

HBA

HBD

101.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.67

EC50 1 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.67	7.215	21.3	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL2010622	EC50	5.68	5.68	2100.0	1

Parameter	Value	Units	Species
T1/2	0.4667	hr	Mus musculus
T1/2	2.333	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	=	21.3	nM	7.67	Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as...	35707141
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	172.0	nM	6.76	Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as sub...	35707141
Leucine-rich repeat serine/threonine-protein kinase 2	EC50	=	2100.0	nM	5.68	Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells ...	35707141

PubMed	DOI	Target Context	# Activities
35707141	10.1021/acsmedchemlett.2c00116	ADMET	5
35707141	10.1021/acsmedchemlett.2c00116	Leucine-rich repeat serine/threonine-protein kinase 2	4
35707141	10.1021/acsmedchemlett.2c00116	Unchecked	2

Data from ChEMBL 36 via Core Engine