Compound Detail

CHEMBL562527

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CCn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL562527
Phase	Preclinical
Structure Type	MOL
InChI Key	YOVXRUKFHBFIMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.9

MW (Da)

4.64

ALogP

HBA

HBD

81.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Blood CHEMBL613416	IC50	9.03	9.03	0.9	1
THP-1 CHEMBL614245	IC50	9.0	9.0	1.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.92	8.92	1.2	1

Parameter	Value	Units	Species
AUC	2293.0	ng.hr.mL-1	Rattus norvegicus
CL	6.833	mL.min-1.kg-1	Rattus norvegicus
F	45.0	%	Rattus norvegicus
T1/2	3.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Blood	IC50	=	0.93	nM	9.03	Inhibition of TNF-alpha-stimulated IL8 production in human whole blood incubated...	19574047
THP-1	IC50	=	1.0	nM	9.0	Inhibition of LPS-induced TNFalpha release in human THP1 cells after 3 hrs	19574047
Mitogen-activated protein kinase 14	IC50	=	1.2	nM	8.92	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