Compound Detail

CHEMBL3398149

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CC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3398149
Phase	Preclinical
Structure Type	MOL
InChI Key	MPZVBZOUJBIZJW-FXBPSFAMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.03

ALogP

HBA

HBD

105.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil CHEMBL613710	IC50	6.96	5.915	110.0	2
Neutrophil elastase CHEMBL248	IC50	6.17	6.17	680.0	1
Myeloblastin CHEMBL3900	IC50	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil	IC50	=	110.0	nM	6.96	Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated...	25650311
Neutrophil elastase	IC50	=	680.0	nM	6.17	Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometr...	25650311
Myeloblastin	IC50	=	2500.0	nM	5.6	Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenz...	25650311
Neutrophil	IC50	=	13370.0	nM	4.87	Inhibition of superoxide generation in fMLF/CB-induced human neutrophils preincu...	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