Compound Detail

CHEMBL134069

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O=C1c2c(O)cccc2C(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL134069
Phase	Preclinical
Structure Type	MOL
InChI Key	FTMIEKKGADRIGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.4

MW (Da)

3.49

ALogP

HBA

HBD

117.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	5.7	5.43	2000.0	2
ADMET CHEMBL612558	IC50	5.33	5.33	4700.0	1
Unchecked CHEMBL612545	IC50	5.16	5.16	7000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Arachidonate 5-lipoxygenase	IC50	=	2000.0	nM	5.7	Tested for the inhibition of lipid peroxidation in bovine brain phospholipid lip...	8258834
ADMET	IC50	=	4700.0	nM	5.33	Concentration required to inhibit 50% growth of HaCaT cells	11262091
Unchecked	IC50	=	7000.0	nM	5.16	Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor...	11262091
Arachidonate 5-lipoxygenase	IC50	=	7000.0	nM	5.16	Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosyn...	8258834

PubMed	DOI	Target Context	# Activities
11262091	10.1021/jm001073w	Unchecked	2
11262091	10.1021/jm001073w	ADMET	2
8258834	10.1021/jm00077a015	Arachidonate 5-lipoxygenase	2
8258834	10.1021/jm00077a015	ADMET	1
8258834	10.1021/jm00077a015	Unchecked	1

Data from ChEMBL 36 via Core Engine