Compound Detail

CHEMBL1080391

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COc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1080391
Phase	Preclinical
Structure Type	MOL
InChI Key	KJZRUVRVAIKXOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.8

MW (Da)

5.22

ALogP

HBA

HBD

34.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	400.0	nM	6.4	Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) usi...	25036790

PubMed	DOI	Target Context	# Activities
25036790	10.1016/j.ejmech.2014.07.025	Polyunsaturated fatty acid 5-lipoxygenase	2
20137940	10.1016/j.bmcl.2010.01.058	Transitional endoplasmic reticulum ATPase	1
25036790	10.1016/j.ejmech.2014.07.025	Polyunsaturated fatty acid lipoxygenase ALOX12	1
25036790	10.1016/j.ejmech.2014.07.025	Polyunsaturated fatty acid lipoxygenase ALOX15	1
25036790	10.1016/j.ejmech.2014.07.025	Prostaglandin G/H synthase 1	1
25036790	10.1016/j.ejmech.2014.07.025	Prostaglandin G/H synthase 2	1
25036790	10.1016/j.ejmech.2014.07.025	ADMET	1
25150091	10.1016/j.bmc.2014.07.044	Sphingosine kinase 2	1
25150091	10.1016/j.bmc.2014.07.044	Sphingosine kinase 1	1

Data from ChEMBL 36 via Core Engine