Compound Detail

CHEMBL3112743

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(N[C@@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3112743
Phase	Preclinical
Structure Type	MOL
InChI Key	DGAUUFHQTQVNOS-HLTSFMKQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

-1.53

ALogP

HBA

HBD

128.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.58	5.6233	260.0	3
Beta-lactamase CHEMBL1641358	IC50	5.37	5.37	4300.0	1
Beta-lactamase CHEMBL1641350	IC50	4.54	4.54	29100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	260.0	nM	6.58	Inhibition of beta-lactamase KPC-2 in Klebsiella pneumoniae assessed as inhibiti...	24433862
Unchecked	IC50	=	1900.0	nM	5.72	Inhibition of beta-lactamase AmpC in Pseudomonas aeruginosa assessed as inhibiti...	24433862
Beta-lactamase	IC50	=	4300.0	nM	5.37	Spectrophotometric Assay: Enzyme activities were measured in the presence of the...	-
Unchecked	IC50	=	27000.0	nM	4.57	Inhibition of beta-lactamase AmpC in Acinetobacter baumannii assessed as inhibit...	24433862
Beta-lactamase	IC50	=	29100.0	nM	4.54	Spectrophotometric Assay: Enzyme activities were measured in the presence of the...	-

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