Compound Detail

CHEMBL1761270

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Nc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1761270
Phase	Preclinical
Structure Type	MOL
InChI Key	INUBKLXXHFEIEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.1

MW (Da)

First in Class Prodrug

Molecular Formula	C13H12BNO3
MW	241.06

Ki 3 meas. best 5.06

IC50 2 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	IC50	5.32	5.18	4800.0	2
Beta-lactamase CHEMBL2725	Ki	5.06	5.06	8730.0	1
Unchecked CHEMBL612545	Ki	4.83	4.83	14700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	IC50	=	4800.0	nM	5.32	Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced I...	23411072
Beta-lactamase	Ki	=	8730.0	nM	5.06	Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin ...	21392987
PBMC	IC50	=	9100.0	nM	5.04	Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T...	23411072
Unchecked	Ki	=	14800.0	nM	4.83	Inhibition of beta-lactamase CTX-M9a using nitrocefin as substrate after 30 mins...	21392987
Unchecked	Ki	=	14700.0	nM	4.83	Inhibition of beta-lactamase CMY-2 using nitrocefin as substrate after 30 mins b...	21392987

PubMed	DOI	Target Context	# Activities
23411072	10.1016/j.bmcl.2013.01.072	PBMC	5
21392987	10.1016/j.bmcl.2011.02.024	Unchecked	3
21392987	10.1016/j.bmcl.2011.02.024	Beta-lactamase	1

Data from ChEMBL 36 via Core Engine