Compound Detail

CHEMBL3112749

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NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3112749
Phase	Preclinical
Structure Type	MOL
InChI Key	IDAIQCZNAQMQNJ-ZJUUUORDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

-0.52

ALogP

HBA

HBD

155.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-lactamase CHEMBL1641350	IC50	8.52	8.52	3.0	1
Unchecked CHEMBL612545	IC50	8.52	7.8267	3.0	3
Beta-lactamase CHEMBL1641358	IC50	7.38	7.38	42.0	1
Beta-lactamase CHEMBL1075159	IC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3.0	nM	8.52	Inhibition of beta-lactamase AmpC in Pseudomonas aeruginosa assessed as inhibiti...	24433862
Beta-lactamase	IC50	=	3.0	nM	8.52	Spectrophotometric Assay: Enzyme activities were measured in the presence of the...	-
Unchecked	IC50	=	26.0	nM	7.58	Inhibition of beta-lactamase AmpC in Acinetobacter baumannii assessed as inhibit...	24433862
Unchecked	IC50	=	42.0	nM	7.38	Inhibition of beta-lactamase KPC-2 in Klebsiella pneumoniae assessed as inhibiti...	24433862
Beta-lactamase	IC50	=	42.0	nM	7.38	Spectrophotometric Assay: Enzyme activities were measured in the presence of the...	-
Beta-lactamase	IC50	=	4400.0	nM	5.36	Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibi...	24433862

PubMed	DOI	Target Context	# Activities
24433862	10.1016/j.bmcl.2013.12.101	Unchecked	6
24433862	10.1016/j.bmcl.2013.12.101	Beta-lactamase	1

Data from ChEMBL 36 via Core Engine