Compound Detail

CHEMBL4879305

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CN(C)c1ccc(C2OB(O)c3cc4c(cc32)OCO4)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4879305
Phase	Preclinical
Structure Type	MOL
InChI Key	ILPWDRPGOMZETE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.1

MW (Da)

First in Class Prodrug

Molecular Formula	C16H16BNO4
MW	297.12

IC50 7 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.12	5.2033	760.0	6
Beta-lactamase TEM CHEMBL2364670	IC50	5.94	5.94	1150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	760.0	nM	6.12	Inhibition of bacterial Beta-lactamase KPC-2 (29 - 289) (unknown origin) express...	33744439
Beta-lactamase TEM	IC50	=	1150.0	nM	5.94	Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) express...	33744439
Unchecked	IC50	=	2770.0	nM	5.56	Inhibition of bacterial Beta-lactamase SFH-1 (3 - 234) expressed in Escherichia ...	33744439
Unchecked	IC50	=	5230.0	nM	5.28	Inhibition of bacterial Beta-lactamase AmpC (20 - 377) (unknown origin) expresse...	33744439
Unchecked	IC50	=	6400.0	nM	5.19	Inhibition of bacterial Beta-lactamase OXA-48 (1 - 265) (unknown origin) express...	33744439
Unchecked	IC50	=	16580.0	nM	4.78	Inhibition of bacterial New Delhi metallo-beta-lactamase 1 (1- 270) (unknown ori...	33744439
Unchecked	IC50	=	51030.0	nM	4.29	Inhibition of bacterial Beta-lactamase VIM-1 (27 - 266) (unknown origin) express...	33744439

PubMed	DOI	Target Context	# Activities
33744439	10.1016/j.bmcl.2021.127956	Unchecked	6
33744439	10.1016/j.bmcl.2021.127956	Beta-lactamase TEM	1

Data from ChEMBL 36 via Core Engine