Compound Detail

CHEMBL1089513

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CNc1noc2c(-c3cc4cnn(-c5c(F)cccc5F)c4n(C)c3=O)c(C)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1089513
Phase	Preclinical
Structure Type	MOL
InChI Key	WCDAPIXRTSYABL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.4

MW (Da)

4.16

ALogP

HBA

HBD

77.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
THP-1 CHEMBL614245	Ki	8.92	8.92	1.2	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.7	8.7	2.0	1
Blood CHEMBL613416	Ki	8.27	8.27	5.4	1

Parameter	Value	Units	Species
AUC	515.0	ng.hr.mL-1	Rattus norvegicus
CL	17.58	mL.min-1.kg-1	Rattus norvegicus
F	27.0	%	Rattus norvegicus
T1/2	3.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THP-1	Ki	=	1.2	nM	8.92	Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs	20218619
Mitogen-activated protein kinase 14	Ki	=	2.0	nM	8.7	Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 h...	20218619
Blood	Ki	=	5.4	nM	8.27	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