Compound Detail

CHEMBL563097

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CONC(=O)c1ccc(C)c(Nc2cc(=O)n(C)c3c2cnn3-c2ccc(F)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL563097
Phase	Preclinical
Structure Type	MOL
InChI Key	OXIJPONGRSEQAF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

3.35

ALogP

HBA

HBD

90.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.96	8.96	1.1	1
THP-1 CHEMBL614245	IC50	8.96	8.96	1.1	1
Blood CHEMBL613416	IC50	8.85	8.85	1.4	1

Parameter	Value	Units	Species
AUC	120.0	ng.hr.mL-1	Rattus norvegicus
CL	43.33	mL.min-1.kg-1	Rattus norvegicus
F	15.0	%	Rattus norvegicus
T1/2	3.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	1.1	nM	8.96	Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by ...	19574047
THP-1	IC50	=	1.1	nM	8.96	Inhibition of LPS-induced TNFalpha release in human THP1 cells after 3 hrs	19574047
Blood	IC50	=	1.4	nM	8.85	Inhibition of TNF-alpha-stimulated IL8 production in human whole blood incubated...	19574047

PubMed	DOI	Target Context	# Activities
19574047	10.1016/j.bmcl.2009.06.058	Rattus norvegicus	5
19574047	10.1016/j.bmcl.2009.06.058	Mitogen-activated protein kinase 14	1
19574047	10.1016/j.bmcl.2009.06.058	THP-1	1
19574047	10.1016/j.bmcl.2009.06.058	Blood	1

Data from ChEMBL 36 via Core Engine