Compound Detail

CHEMBL3398151

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CO/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3398151
Phase	Preclinical
Structure Type	MOL
InChI Key	PSORSGLVGFXCQD-KGENOOAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

3.81

ALogP

HBA

HBD

94.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil elastase CHEMBL248	IC50	6.77	6.635	170.0	2
Neutrophil CHEMBL613710	IC50	6.77	6.77	170.0	1
Myeloblastin CHEMBL3900	IC50	6.21	6.21	610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil	IC50	=	170.0	nM	6.77	Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated...	25650311
Neutrophil elastase	IC50	=	170.0	nM	6.77	Release Assay: Each of Compounds (1) to (6) was dissolved in 100% DMSO so as to ...	-
Neutrophil elastase	IC50	=	320.0	nM	6.5	Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometr...	25650311
Myeloblastin	IC50	=	610.0	nM	6.21	Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenz...	25650311

PubMed	DOI	Target Context	# Activities
25650311	10.1016/j.bmc.2014.12.056	Neutrophil	2
25650311	10.1016/j.bmc.2014.12.056	Myeloblastin	1
25650311	10.1016/j.bmc.2014.12.056	Neutrophil elastase	1
25650311	10.1016/j.bmc.2014.12.056	Cathepsin G	1

Data from ChEMBL 36 via Core Engine