Compound Detail

CHEMBL3113201

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O=S(=O)(Nc1nc2ccccc2s1)c1ccc(NCc2cccc(Cl)c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3113201
Phase	Preclinical
Structure Type	MOL
InChI Key	BHZKLCGNCPDCBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.9

MW (Da)

5.07

ALogP

HBA

HBD

91.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903	IC50	5.89	5.89	1300.0	2
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687	IC50	5.89	5.89	1300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15	IC50	=	1300.0	nM	5.89	Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidoni...	24393039
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	1300.0	nM	5.89	Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic aci...	24393039
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	1300.0	nM	5.89	UV-vis cuvette-based assay: UV-vis cuvette-based assay.	-
Polyunsaturated fatty acid lipoxygenase ALOX15	IC50	=	1300.0	nM	5.89	UV-vis cuvette-based assay: UV-vis cuvette-based assay.	-

PubMed	DOI	Target Context	# Activities
24393039	10.1021/jm4016476	Rattus norvegicus	1
24393039	10.1021/jm4016476	Polyunsaturated fatty acid lipoxygenase ALOX15	1
24393039	10.1021/jm4016476	Polyunsaturated fatty acid lipoxygenase ALOX12	1

Data from ChEMBL 36 via Core Engine