Compound Detail

CHEMBL118187

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Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3F)nc3ccccn23)ccc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL118187
Phase	Preclinical
Structure Type	MOL
InChI Key	NVYYXGQQJYMXCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

4.80

ALogP

HBA

HBD

52.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL2336	IC50	7.58	7.58	26.0	1
MAP kinase p38 CHEMBL2094115	IC50	7.17	6.615	68.0	2
Mitogen-activated protein kinase 11 CHEMBL4335	IC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	26.0	nM	7.58	Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombi...	12540232
MAP kinase p38	IC50	=	68.0	nM	7.17	Inhibition of Tumor necrosis factor alpha release from LPS-induced THP-1 cells b...	12540232
Mitogen-activated protein kinase 11	IC50	=	140.0	nM	6.85	Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mito...	12540232
MAP kinase p38	IC50	=	870.0	nM	6.06	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