Compound Detail

CHEMBL38168

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL38168
Phase	Preclinical
Structure Type	MOL
InChI Key	RAHIHNWEZPLHGV-WEVVVXLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.2

MW (Da)

1.57

ALogP

HBA

HBD

90.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arachidonate 12-lipoxygenase CHEMBL2741	IC50	7.48	7.48	33.0	1
Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL3289	IC50	6.48	6.48	330.0	1

Parameter	Value	Units	Species
T1/2	0.06667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Arachidonate 12-lipoxygenase	IC50	=	33.0	nM	7.48	Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma	2016727
Polyunsaturated fatty acid lipoxygenase ALOX15B	IC50	=	330.0	nM	6.48	Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes	2016727

PubMed	DOI	Target Context	# Activities
28051863	10.1021/acs.jmedchem.6b01285	Potassium channel subfamily K member 2	3
28051863	10.1021/acs.jmedchem.6b01285	Mus musculus	3
24561669	10.1016/j.ejmech.2014.01.049	Potassium channel subfamily K member 2	2
28051863	10.1021/acs.jmedchem.6b01285	Liver	2
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
24561669	10.1016/j.ejmech.2014.01.049	Mus musculus	1
26588045	10.1021/acs.jmedchem.5b00671	Potassium channel subfamily K member 2	1

Data from ChEMBL 36 via Core Engine