Compound Detail

CHEMBL37180

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COc1ccccc1CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL37180
Phase	Preclinical
Structure Type	MOL
InChI Key	WTQFKFWJPRXJSN-XNTDXEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

2.80

ALogP

HBA

HBD

99.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arachidonate 12-lipoxygenase CHEMBL2741	IC50	7.19	7.19	64.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.85	6.85	140.0	1
Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL3289	IC50	5.79	5.79	1620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Arachidonate 12-lipoxygenase	IC50	=	64.0	nM	7.19	Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma	2016727
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	140.0	nM	6.85	Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes	2016727
Polyunsaturated fatty acid lipoxygenase ALOX15B	IC50	=	1620.0	nM	5.79	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