Compound Detail

CHEMBL1081991

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Cc1ccc(C(=O)NC2CC2)cc1Nc1nncc2c1cnn2-c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1081991
Phase	Preclinical
Structure Type	MOL
InChI Key	FBBSXSUJJZYEKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.4

MW (Da)

4.04

ALogP

HBA

HBD

84.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.77	8.77	1.7	1
THP-1 CHEMBL614245	IC50	8.68	8.68	2.1	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.59	8.59	2.6	1

Parameter	Value	Units	Species
AUC	671.0	ng.hr.mL-1	Rattus norvegicus
CL	9.667	mL.min-1.kg-1	Rattus norvegicus
F	19.0	%	Rattus norvegicus
T1/2	2.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	1.7	nM	8.77	Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1...	20138761
THP-1	IC50	=	2.1	nM	8.68	Antiinflammatory activity against LPS-induced TNFalpha production in human THP1 ...	20138761
NON-PROTEIN TARGET	IC50	=	2.6	nM	8.59	Antiinflammatory activity against TNF-alpha-induced IL8 production in human whol...	20138761

PubMed	DOI	Target Context	# Activities
20138761	10.1016/j.bmcl.2010.01.059	Rattus norvegicus	5
20138761	10.1016/j.bmcl.2010.01.059	Mitogen-activated protein kinase 14	1
20138761	10.1016/j.bmcl.2010.01.059	THP-1	1
20138761	10.1016/j.bmcl.2010.01.059	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine