Compound Detail

CHEMBL417327

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N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417327
Phase	Preclinical
Structure Type	MOL
InChI Key	DGNPQJDIHXBGJD-SFQUDFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

3.57

ALogP

HBA

HBD

90.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.66	6.66	220.0	1
Arachidonate 12-lipoxygenase CHEMBL2741	IC50	6.33	6.33	470.0	1
Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL3289	IC50	5.45	5.45	3590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	220.0	nM	6.66	Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes	2016727
Arachidonate 12-lipoxygenase	IC50	=	470.0	nM	6.33	Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma	2016727
Polyunsaturated fatty acid lipoxygenase ALOX15B	IC50	=	3590.0	nM	5.45	Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes	2016727

PubMed	DOI	Target Context	# Activities
2016727	10.1021/jm00108a039	Arachidonate 12-lipoxygenase	1
2016727	10.1021/jm00108a039	Polyunsaturated fatty acid lipoxygenase ALOX15B	1
2016727	10.1021/jm00108a039	Polyunsaturated fatty acid 5-lipoxygenase	1

Data from ChEMBL 36 via Core Engine