Compound Detail

CHEMBL117109

Enter ChEMBL ID:

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

O=c1ccc(-c2c(-c3ccc(F)cc3)nc3ccccn23)nn1-c1c(Cl)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117109
Phase	Preclinical
Structure Type	MOL
InChI Key	AIAMQBKMZVAHHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.3

MW (Da)

5.66

ALogP

HBA

HBD

52.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL2336	IC50	7.31	7.31	49.0	1
Unchecked CHEMBL612545	IC50	7.31	7.31	49.0	1
MAP kinase p38 CHEMBL2094115	IC50	7.16	7.16	70.0	1
Mitogen-activated protein kinase 11 CHEMBL4335	IC50	6.82	6.82	153.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	49.0	nM	7.31	Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombi...	12540232
Unchecked	IC50	=	49.0	nM	7.31	Inhibition of p38 MAPK	18406015
MAP kinase p38	IC50	=	70.0	nM	7.16	Inhibition of Tumor necrosis factor alpha release from LPS-induced THP-1 cells b...	12540232
Mitogen-activated protein kinase 11	IC50	=	153.0	nM	6.82	Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mito...	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
18406015	10.1016/j.ejmech.2008.02.014	Unchecked	1

Data from ChEMBL 36 via Core Engine