Compound Detail

CHEMBL4784410

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CC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4784410
Phase	Preclinical
Structure Type	MOL
InChI Key	JXGFXTJEOCVQFQ-IBTYICNHSA-M
Parent Compound	CHEMBL4803537
Active Moiety	CHEMBL4803537

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

0.64

ALogP

HBA

HBD

87.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.37	6.782	43.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	43.0	nM	7.37	Inhibition of beta lactamase KPC-2 in Enterobacter cloacae assessed as decrease ...	33306385
Unchecked	IC50	=	169.0	nM	6.77	Inhibition of beta lactamase OXA-48 in Enterobacter cloacae assessed as decrease...	33306385
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of beta lactamase CTXM-15 in Enterobacter cloacae assessed as decreas...	33306385
Unchecked	IC50	=	267.0	nM	6.57	Inhibition of beta lactamase TEM-1 in Enterobacter cloacae assessed as decrease ...	33306385
Unchecked	IC50	=	313.0	nM	6.5	Inhibition of beta lactamase AmpC in Enterobacter cloacae assessed as decrease i...	33306385

PubMed	DOI	Target Context	# Activities
33306385	10.1021/acs.jmedchem.0c01535	Unchecked	6
33306385	10.1021/acs.jmedchem.0c01535	Klebsiella pneumoniae	3
33306385	10.1021/acs.jmedchem.0c01535	Enterobacter cloacae	1
33306385	10.1021/acs.jmedchem.0c01535	Acinetobacter baumannii	1

Data from ChEMBL 36 via Core Engine