Compound Detail

CHEMBL3416178

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CCCCC1=C(OC)C(=O)C=C(OC)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3416178
Phase	Preclinical
Structure Type	MOL
InChI Key	ARBMMYGNKUVJDB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

224.3

MW (Da)

1.76

ALogP

HBA

HBD

52.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	5.48	5.35	3300.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3300.0	nM	5.48	Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubat...	25765759
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	3400.0	nM	5.47	Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction ...	25765759
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	7900.0	nM	5.1	Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction ...	25765759

PubMed	DOI	Target Context	# Activities
25765759	10.1016/j.ejmech.2015.02.042	Polyunsaturated fatty acid 5-lipoxygenase	3
25765759	10.1016/j.ejmech.2015.02.042	Macrophage-expressed gene 1 protein	2
25765759	10.1016/j.ejmech.2015.02.042	Polyunsaturated fatty acid lipoxygenase ALOX12	1
25765759	10.1016/j.ejmech.2015.02.042	Polyunsaturated fatty acid lipoxygenase ALOX15	1

Data from ChEMBL 36 via Core Engine