Compound Detail

CHEMBL1277225

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O=C(Cc1cccs1)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1277225
Phase	Preclinical
Structure Type	MOL
InChI Key	SHAOGLYXUUWVRD-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.2

MW (Da)

First in Class Prodrug

Molecular Formula	C15H16BNO5S
MW	333.17

Ki 5 meas. best 7.92

IC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.92	7.476	12.0	5
Unchecked CHEMBL612545	IC50	7.0	6.91	100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	12.0	nM	7.92	Inhibition of Beta-lactamase SHV-1 K234R protein mutant in Escherichia coli DH10...	23252553
Unchecked	Ki	=	13.0	nM	7.89	Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi...	26102369
Unchecked	Ki	=	15.0	nM	7.82	Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c...	26102369
Unchecked	Ki	=	39.0	nM	7.41	Inhibition of AmpC beta-lactamase	20945905
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c...	26102369
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi...	26102369
Unchecked	Ki	=	460.0	nM	6.34	Inhibition of wild type Beta-lactamase SHV-1 in Escherichia coli DH10B by Henri-...	23252553

PubMed	DOI	Target Context	# Activities
26102369	10.1021/acs.jmedchem.5b00341	Unchecked	8
23252553	10.1021/jm301490d	Unchecked	2
20945905	10.1021/jm101015z	Unchecked	1
26102369	10.1021/acs.jmedchem.5b00341	Escherichia coli	1

Data from ChEMBL 36 via Core Engine