Compound Detail

CHEMBL4459355

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NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459355
Phase	Preclinical
Structure Type	MOL
InChI Key	FQSIDPMQMUHEMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

1.82

ALogP

HBA

HBD

97.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.04	6.035	920.0	2
Protein-lysine 6-oxidase CHEMBL2249	IC50	6.03	6.03	930.0	1
Arachidonate 12-lipoxygenase CHEMBL2381	IC50	6.03	6.03	930.0	1
Protein-lysine 6-oxidase CHEMBL3112375	IC50	6.03	6.03	930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	920.0	nM	6.04	Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba...	31070916
Unchecked	IC50	=	930.0	nM	6.03	Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP...	-
Protein-lysine 6-oxidase	IC50	=	930.0	nM	6.03	LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ...	-
Protein-lysine 6-oxidase	IC50	=	930.0	nM	6.03	LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C...	-
Arachidonate 12-lipoxygenase	IC50	=	930.0	nM	6.03	LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o...	-

PubMed	DOI	Target Context	# Activities
31070916	10.1021/acs.jmedchem.9b00335	Unchecked	1

Data from ChEMBL 36 via Core Engine