Compound Detail

CHEMBL577546

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NC(=O)SCC(=O)Nc1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL577546
Phase	Preclinical
Structure Type	MOL
InChI Key	IHUXDOWGVBEMAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.7

MW (Da)

2.09

ALogP

HBA

HBD

72.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.1	4.7175	8000.0	4
Elastase CHEMBL1075146	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8000.0	nM	5.1	Inhibition of Beta-lactamase AmpC by quantitative high throughput screening	19908840
Unchecked	IC50	=	9080.0	nM	5.04	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Elastase	IC50	=	19000.0	nM	4.72	Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins...	34778771
Unchecked	IC50	=	29933.0	nM	4.52	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	60940.0	nM	4.21	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-

PubMed	DOI	Target Context	# Activities
19908840	10.1021/jm901070c	Cruzipain	2
19908840	10.1021/jm901070c	Unchecked	1
34778771	10.1039/D1MD00187F	Elastase	1

Data from ChEMBL 36 via Core Engine