Compound Detail

CHEMBL4584705

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NCCN[C@H]1CC[C@@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4584705
Phase	Preclinical
Structure Type	MOL
InChI Key	PFZUWUXKQPRWAL-BJJXKVORSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.3

MW (Da)

First in Class Prodrug

Molecular Formula	C19H28BN3O5
MW	389.26

IC50 4 meas. best 7.52

Ki 1 meas. best 7.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.52	7.01	30.0	4
Metallo-beta-lactamase type 2 CHEMBL5465386	Ki	7.09	7.09	81.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of bacterial KPC-2 using imipenem as substrate preincubated for 15 mi...	31765155
Unchecked	IC50	=	35.0	nM	7.46	Inhibition of bacterial AmpC using nitrocefin as substrate preincubated for 15 m...	31765155
Metallo-beta-lactamase type 2	Ki	=	81.0	nM	7.09	Inhibition of bacterial NDM-1	38109811
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of bacterial VIM-2 using nitrocefin as substrate preincubated for 15 ...	31765155
Unchecked	IC50	=	670.0	nM	6.17	Inhibition of bacterial OXA-48 using nitrocefin as substrate preincubated for 15...	31765155

PubMed	DOI	Target Context	# Activities
31765155	10.1021/acs.jmedchem.9b01518	Unchecked	7
38109811	10.1016/j.bmc.2023.117559	Metallo-beta-lactamase type 2	2
38109811	10.1016/j.bmc.2023.117559	Unchecked	2
31765155	10.1021/acs.jmedchem.9b01518	Beta-lactamase VIM-2	1

Data from ChEMBL 36 via Core Engine