Compound Detail

CHEMBL1091930

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Cc1ccc(C(N)=O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1091930
Phase	Preclinical
Structure Type	MOL
InChI Key	QASNDHGPPPPIOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

3.08

ALogP

HBA

HBD

82.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.41

Ki 1 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.82	8.82	1.5	1
THP-1 CHEMBL614245	IC50	8.41	8.41	3.9	1
Blood CHEMBL613416	IC50	8.19	8.19	6.4	1

Parameter	Value	Units	Species
AUC	2393.0	ng.hr.mL-1	Rattus norvegicus
CL	5.2	mL.min-1.kg-1	Rattus norvegicus
F	37.0	%	Rattus norvegicus
T1/2	2.4	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Ki	=	1.5	nM	8.82	Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 h...	20218619
THP-1	IC50	=	3.9	nM	8.41	Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs	20218619
Blood	IC50	=	6.4	nM	8.19	Inhibition of IL-8 production in TNFalpha challenged human whole blood after 16 ...	20218619

PubMed	DOI	Target Context	# Activities
20218619	10.1021/jm100095x	Rattus norvegicus	5
20218619	10.1021/jm100095x	Mitogen-activated protein kinase 14	1
20218619	10.1021/jm100095x	THP-1	1
20218619	10.1021/jm100095x	Blood	1

Data from ChEMBL 36 via Core Engine