Compound Detail

CHEMBL333243

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O=c1ccc(-c2c(-c3ccc(F)cc3F)nc3ccccn23)nn1-c1c(Cl)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL333243
Phase	Preclinical
Structure Type	MOL
InChI Key	XQOXBLZAGOVRCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.3

MW (Da)

5.80

ALogP

HBA

HBD

52.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL2336	IC50	7.66	7.66	22.0	1
Mitogen-activated protein kinase 11 CHEMBL4335	IC50	6.95	6.95	112.0	1
MAP kinase p38 CHEMBL2094115	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	22.0	nM	7.66	Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombi...	12540232
Mitogen-activated protein kinase 11	IC50	=	112.0	nM	6.95	Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mito...	12540232
MAP kinase p38	IC50	=	1000.0	nM	6.0	Inhibition of LPS-induced p38-related Tumor necrosis factor alpha release in hum...	12540232

PubMed	DOI	Target Context	# Activities
12540232	10.1021/jm025585h	MAP kinase p38	2
12540232	10.1021/jm025585h	Mitogen-activated protein kinase 14	1
12540232	10.1021/jm025585h	Mitogen-activated protein kinase 11	1
12540232	10.1021/jm025585h	Mitogen-activated protein kinase 9	1

Data from ChEMBL 36 via Core Engine