Compound Detail

CHEMBL3342555

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342555
Phase	Preclinical
Structure Type	MOL
InChI Key	QIERXKZTXGDUBA-WBHXJHRCSA-M
Parent Compound	CHEMBL3558435
Active Moiety	CHEMBL3558435

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.3

MW (Da)

-1.67

ALogP

HBA

HBD

130.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Klebsiella pneumoniae CHEMBL350	IC50	6.85	6.37	140.0	2
Unchecked CHEMBL612545	IC50	6.07	5.71	850.0	2

Parameter	Value	Units	Species
T1/2	8.2	hr	-
T1/2	112.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Klebsiella pneumoniae	IC50	=	140.0	nM	6.85	Inhibition of Klebsiella pneumoniae CTX-M-15 pre-incubated with enzyme for 5 min...	25313328
Unchecked	IC50	=	850.0	nM	6.07	Inhibition of Enterobacter cloacae KPC-2 pre-incubated with enzyme for 5 mins be...	25313328
Klebsiella pneumoniae	IC50	=	1300.0	nM	5.89	Inhibition of Klebsiella pneumoniae OXA-48 pre-incubated with enzyme for 5 mins ...	25313328
Unchecked	IC50	=	4500.0	nM	5.35	Inhibition of Pseudomonas aeruginosa AmpC pre-incubated with enzyme for 5 mins b...	25313328

PubMed	DOI	Target Context	# Activities
25313328	10.1021/ml500284k	Klebsiella pneumoniae	2
25313328	10.1021/ml500284k	Unchecked	2
25313328	10.1021/ml500284k	No relevant target	2

Data from ChEMBL 36 via Core Engine