Compound Detail

CHEMBL133058

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O=C1c2c(O)cccc2C(C(=O)Cc2ccc(O)cc2)c2cccc(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL133058
Phase	Preclinical
Structure Type	MOL
InChI Key	QKVUGRSIFXNRPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.29

ALogP

HBA

HBD

94.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.77	5.77	1700.0	1
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	5.7	5.275	2000.0	2
Unchecked CHEMBL612545	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	1700.0	nM	5.77	Concentration required to inhibit 50% growth of HaCaT cells	11262091
Arachidonate 5-lipoxygenase	IC50	=	2000.0	nM	5.7	Tested for the inhibition of lipid peroxidation in bovine brain phospholipid lip...	8258834
Unchecked	IC50	=	14000.0	nM	4.85	Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor...	11262091
Arachidonate 5-lipoxygenase	IC50	=	14000.0	nM	4.85	Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosyn...	8258834

PubMed	DOI	Target Context	# Activities
11262091	10.1021/jm001073w	ADMET	5
11262091	10.1021/jm001073w	Unchecked	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