Compound Detail

CHEMBL1795572

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CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795572
Phase	Preclinical
Structure Type	MOL
InChI Key	YTERKPPCUDHTHK-XSFVSMFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.8

MW (Da)

3.10

ALogP

HBA

HBD

121.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-lactamase CHEMBL5031	IC50	8.3	8.3	5.0	1
Beta-lactamase CHEMBL2725	IC50	7.72	7.72	19.0	1
Unchecked CHEMBL612545	IC50	4.8	4.8	16000.0	1
Beta-lactamase CHEMBL1075159	IC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-lactamase	IC50	=	5.0	nM	8.3	Inhibition of Pseudomonas aeruginosa beta lactamase AmpC	21664132
Beta-lactamase	IC50	=	19.0	nM	7.72	Inhibition of Enterobacter cloacae beta lactamase P99	21664132
Unchecked	IC50	=	16000.0	nM	4.8	Inhibition of Pseudomonas aeruginosa beta lactamase TEM-1	21664132
Beta-lactamase	IC50	=	31000.0	nM	4.51	Inhibition of Acinetobacter baumannii beta lactamase OXA-40	21664132

PubMed	DOI	Target Context	# Activities
21664132	10.1016/j.bmcl.2011.04.122	Beta-lactamase	3
21664132	10.1016/j.bmcl.2011.04.122	Pseudomonas aeruginosa	3
21664132	10.1016/j.bmcl.2011.04.122	Acinetobacter baumannii	2
21664132	10.1016/j.bmcl.2011.04.122	Unchecked	1

Data from ChEMBL 36 via Core Engine