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Compound Detail

CHEMBL4533632

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NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533632
Phase Preclinical
Structure Type MOL
InChI Key IYRRPBDRRHYOLY-AWEZNQCLSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

340.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17BN2O5
MW 340.14

Activity Summary

IC50 18 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase TEM
CHEMBL2364670
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.52 7.03 3.0 16
Beta-lactamase OXA-10
CHEMBL5482
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of bacterial class B1 metallo beta-lactamse VIM-2 expressed in Escher... 31454231
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Escherichia coli TEM-116 assessed as reduction in breakdown of cep... 31171422
Unchecked IC50 = 3.0 nM 8.52 Inhibition of recombinant bacterial VIM-2 expressed in Escherichia coli assessed... 31171422
Beta-lactamase TEM IC50 = 3.0 nM 8.52 Inhibition of recombinant bacterial class A serine beta-lactamase TEM-1 expresse... 31454231
Unchecked IC50 = 13.0 nM 7.89 Inhibition of recombinant Escherichia coli EO516 N-terminal His-tagged CTX-M15 e... 31171422
Unchecked IC50 = 29.0 nM 7.54 Inhibition of recombinant bacterial class B1 metallo beta-lactamase NDM-1 expres... 31454231
Unchecked IC50 = 29.0 nM 7.54 Inhibition of recombinant bacterial NDM-1 expressed in Escherichia coli assessed... 31171422
Unchecked IC50 = 30.0 nM 7.52 Inhibition of recombinant bacterial KPC-2 expressed in Escherichia coli assessed... 31171422
Unchecked IC50 = 85.0 nM 7.07 Inhibition of recombinant bacterial VIM-1 expressed in Escherichia coli assessed... 31171422
Unchecked IC50 = 85.0 nM 7.07 Inhibition of bacterial class B1 metallo beta-lactamase VIM-1 assessed as reduct... 31454231
Unchecked IC50 = 120.0 nM 6.92 Inhibition of Pseudomonas aeruginosa PAO1 class C serine beta-lactamase N-termin... 31454231
Unchecked IC50 = 120.0 nM 6.92 Inhibition of recombinant Pseudomonas aeruginosa PAO1 N-terminal His-tagged AmpC... 31171422
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of recombinant bacterial class B1 metallo beta-lactamase IMP-1 expres... 31454231
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of recombinant bacterial IMP-1 expressed in Escherichia coli assessed... 31171422
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of Klebsiella pneumoniae class D serine beta-lactamase N-terminal His... 31454231
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of recombinant Escherichia coli OXA-48 assessed as reduction in break... 31171422
Beta-lactamase OXA-10 IC50 = 5100.0 nM 5.29 Inhibition of Pseudomonas aeruginosa class D serine beta-lactamase OXA-10 expres... 31454231
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of recombinant Escherichia coli OXA-10 assessed as reduction in break... 31171422

Literature References

PubMed DOI Target Context # Activities
31171422 10.1016/j.bmcl.2019.05.031 Unchecked 12
31454231 10.1021/acs.jmedchem.9b00911 Unchecked 7
31454231 10.1021/acs.jmedchem.9b00911 Beta-lactamase TEM 1
31454231 10.1021/acs.jmedchem.9b00911 Beta-lactamase OXA-10 1

Data from ChEMBL 36 via Core Engine