Compound Detail

CHEMBL5278580

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NS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1-c1nn[nH]n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278580
Phase	Preclinical
Structure Type	MOL
InChI Key	IPEWPEWBTFTKFI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

0.07

ALogP

HBA

HBD

147.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.68	6.466	21.0	5
Metallo-beta-lactamase type 2 CHEMBL5465386	IC50	7.63	7.63	23.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	21.0	nM	7.68	Inhibition of GST-tagged bacterial beta-lactamase NMD-1 expressed in Escherichia...	36475645
Metallo-beta-lactamase type 2	IC50	=	23.2	nM	7.63	Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc...	-
Unchecked	IC50	=	678.0	nM	6.17	Inhibition of GST-tagged bacterial beta-lactamase IMP-1 expressed in Escherichia...	36475645
Unchecked	IC50	=	670.0	nM	6.17	Inhibition of GST-tagged bacterial beta-lactamase VIM-1 expressed in Escherichia...	36475645
Unchecked	IC50	=	685.0	nM	6.16	Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc...	-
Unchecked	IC50	=	704.0	nM	6.15	Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc...	-

PubMed	DOI	Target Context	# Activities
36475645	10.1021/acs.jmedchem.2c00766	Unchecked	6
36475645	10.1021/acs.jmedchem.2c00766	Escherichia coli	1
36475645	10.1021/acs.jmedchem.2c00766	Serratia marcescens	1
36475645	10.1021/acs.jmedchem.2c00766	Klebsiella pneumoniae	1

Data from ChEMBL 36 via Core Engine