Compound Detail

CHEMBL4457887

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CC(C)(C)c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4457887
Phase	Preclinical
Structure Type	MOL
InChI Key	TYAXMRQHRRSKHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.6

MW (Da)

2.74

ALogP

HBA

HBD

94.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.92	5.82	1200.0	2
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.72	5.72	1900.0	1
Arachidonate 12-lipoxygenase CHEMBL2381	IC50	5.72	5.72	1900.0	1
Protein-lysine 6-oxidase CHEMBL3112375	IC50	5.72	5.72	1900.0	1

Parameter	Value	Units	Species
AUC	2519.08	ng.hr.mL-1	Mus musculus
Cmax	16000.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba...	31070916
Unchecked	IC50	=	1900.0	nM	5.72	Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP...	-
Protein-lysine 6-oxidase	IC50	=	1900.0	nM	5.72	LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ...	-
Protein-lysine 6-oxidase	IC50	=	1900.0	nM	5.72	LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C...	-
Arachidonate 12-lipoxygenase	IC50	=	1900.0	nM	5.72	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	ADMET	3
31070916	10.1021/acs.jmedchem.9b00335	Unchecked	1

Data from ChEMBL 36 via Core Engine