Compound Detail

CHEMBL4521045

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NCc1ccc(S(=O)(=O)Cc2ccccc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4521045
Phase	Preclinical
Structure Type	MOL
InChI Key	RQFDYTYGIXKANU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

267.4

MW (Da)

2.18

ALogP

HBA

HBD

60.2

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H13NO2S2
MW	267.37
Aromatic Rings	2
Heavy Atoms	17
NP-Likeness	-1.59

Activity Summary

IC50 13 meas. best 5.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.82	5.6675	1500.0	4
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	5.66	5.64	2200.0	6
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.57	5.57	2700.0	1
Arachidonate 12-lipoxygenase CHEMBL2381	IC50	5.57	5.57	2700.0	1
Protein-lysine 6-oxidase CHEMBL3112375	IC50	5.57	5.57	2700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba...	31070916
Lysyl oxidase homolog 2	IC50	=	2200.0	nM	5.66	Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ...	-
Lysyl oxidase homolog 2	IC50	=	2200.0	nM	5.66	LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te...	-
Lysyl oxidase homolog 2	IC50	=	2200.0	nM	5.66	LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R...	-
Unchecked	IC50	=	2200.0	nM	5.66	LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t...	-
Lysyl oxidase homolog 2	IC50	=	2400.0	nM	5.62	Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b...	-
Lysyl oxidase homolog 2	IC50	=	2400.0	nM	5.62	LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te...	-
Lysyl oxidase homolog 2	IC50	=	2400.0	nM	5.62	LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ...	-
Unchecked	IC50	=	2400.0	nM	5.62	Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N...	-
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP...	-
Protein-lysine 6-oxidase	IC50	=	2700.0	nM	5.57	LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ...	-
Protein-lysine 6-oxidase	IC50	=	2700.0	nM	5.57	LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C...	-
Arachidonate 12-lipoxygenase	IC50	=	2700.0	nM	5.57	LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o...	-

Literature References

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

Data from ChEMBL 36 via Core Engine