Compound Detail

CHEMBL4535625

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CC(C)(C)OC(=O)Nc1cccc2cc(B(O)O)sc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4535625
Phase	Preclinical
Structure Type	MOL
InChI Key	PYJZTXHRGONIBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.1

MW (Da)

First in Class Prodrug

Molecular Formula	C13H16BNO4S
MW	293.15

Ki 5 meas. best 5.85

IC50 2 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.85	5.218	1400.0	5
Unchecked CHEMBL612545	IC50	5.64	5.64	2300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1400.0	nM	5.85	Inhibition of Klebsiella pneumoniae KPC2 using cephalothin as reporter substrate...	30996812
Unchecked	Ki	=	1400.0	nM	5.85	Inhibition of Pseudomonas aeruginosa AmpC expressed in Escherichia coli BL21(DE3...	30996812
Unchecked	IC50	=	2300.0	nM	5.64	Inhibition of bacterial beta lactamase CTX-M-15	31288128
Unchecked	IC50	=	2300.0	nM	5.64	Inhibition of bacterial beta lactamase KPC-2	31288128
Unchecked	Ki	=	5700.0	nM	5.24	Competitive inhibition of recombinant GES-5 expressed in Escherichia coli BL21(D...	30996812
Unchecked	Ki	=	11000.0	nM	4.96	Inhibition of bacterial NDM1 using cephalothin as reporter substrate incubated f...	30996812
Unchecked	Ki	=	64000.0	nM	4.19	Inhibition of bacterial OXA-24 using cephalothin as reporter substrate incubated...	30996812

PubMed	DOI	Target Context	# Activities
30996812	10.1021/acsmedchemlett.8b00607	Unchecked	5
31288128	10.1016/j.ejmech.2019.06.092	Unchecked	2

Data from ChEMBL 36 via Core Engine