Compound Detail

CHEMBL3112747

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O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3112747
Phase	Preclinical
Structure Type	MOL
InChI Key	PAHDWZUCXYCEOG-ZJUUUORDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.3

MW (Da)

0.02

ALogP

HBA

HBD

129.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-lactamase CHEMBL1641350	IC50	7.43	7.43	37.0	1
Unchecked CHEMBL612545	IC50	7.43	6.91	37.0	3
Beta-lactamase CHEMBL1641358	IC50	7.38	7.38	42.0	1
Beta-lactamase CHEMBL1075159	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	37.0	nM	7.43	Inhibition of beta-lactamase AmpC in Pseudomonas aeruginosa assessed as inhibiti...	24433862
Beta-lactamase	IC50	=	37.0	nM	7.43	Spectrophotometric Assay: Enzyme activities were measured in the presence of the...	-
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...	-
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of beta-lactamase AmpC in Acinetobacter baumannii assessed as inhibit...	24433862
Beta-lactamase	IC50	=	20000.0	nM	4.7	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