Compound Detail

CHEMBL558912

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Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL558912
Phase	Preclinical
Structure Type	MOL
InChI Key	KVJZVVVTUWLEPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

3.95

ALogP

HBA

HBD

81.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
THP-1 CHEMBL614245	IC50	9.06	9.06	0.9	1
Blood CHEMBL613416	IC50	8.89	8.89	1.3	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.72	8.72	1.9	1

Parameter	Value	Units	Species
AUC	273.0	ng.hr.mL-1	Rattus norvegicus
CL	14.67	mL.min-1.kg-1	Rattus norvegicus
F	12.0	%	Rattus norvegicus
T1/2	2.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THP-1	IC50	=	0.87	nM	9.06	Inhibition of LPS-induced TNFalpha release in human THP1 cells after 3 hrs	19574047
Blood	IC50	=	1.3	nM	8.89	Inhibition of TNF-alpha-stimulated IL8 production in human whole blood incubated...	19574047
Mitogen-activated protein kinase 14	IC50	=	1.9	nM	8.72	Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by ...	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