Compound Detail

CHEMBL1088032

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O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1088032
Phase	Preclinical
Structure Type	MOL
InChI Key	IOUDTDNDODCACW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.8

MW (Da)

4.38

ALogP

HBA

HBD

84.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.48	8.48	3.3	1
THP-1 CHEMBL614245	IC50	8.43	8.43	3.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.35	8.35	4.5	1

Parameter	Value	Units	Species
AUC	6550.0	ng.hr.mL-1	Rattus norvegicus
CL	2.667	mL.min-1.kg-1	Rattus norvegicus
F	53.0	%	Rattus norvegicus
T1/2	3.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	3.3	nM	8.48	Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1...	20138761
THP-1	IC50	=	3.7	nM	8.43	Antiinflammatory activity against LPS-induced TNFalpha production in human THP1 ...	20138761
NON-PROTEIN TARGET	IC50	=	4.5	nM	8.35	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