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Compound Detail

CHEMBL20945

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O=[N+]([O-])c1cccc(B(O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20945
Phase Preclinical
Structure Type MOL
InChI Key ZNRGSYUVFVNSAW-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

166.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H6BNO4
MW 166.93

Activity Summary

Ki 11 meas. best 6.0
IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.0 5.84 1000.0 4
Beta-lactamase
CHEMBL2026
 Ki 5.77 5.77 1700.0 2
Beta-lactamase
CHEMBL2026
 IC50 5.3 5.3 5000.0 1
Subtilisin Carlsberg
CHEMBL4299
 Ki 5.1 5.1 8000.0 1
Subtilisin BL
CHEMBL4258
 Ki 4.82 4.6033 15000.0 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 6110.0 M-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1000.0 nM 6.0 Inhibition of bacterial beta-lactamase KPC-2 29784271
Unchecked Ki = 1500.0 nM 5.82 Inhibition of bacterial beta-lactamase KPC-2 expressed in Escherichia coli BL21 ... 35792385
Beta-lactamase Ki = 1700.0 nM 5.77 Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli 12109906
Beta-lactamase Ki = 1700.0 nM 5.77 Inhibitory activity against Escherichia coli AmpC beta-lactamase. 9804697
Unchecked Ki = 1700.0 nM 5.77 Inhibition of AmpC beta lactamase by spectrophotometry 20452208
Unchecked Ki = 1700.0 nM 5.77 Inhibition of bacterial AmpC 29784271
Beta-lactamase IC50 = 5000.0 nM 5.3 Compound was tested for its specificity against AmpC beta-lactamase 9804697
Subtilisin Carlsberg Ki = 8000.0 nM 5.1 Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus -
Subtilisin BL Ki = 15000.0 nM 4.82 Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentu... -
Subtilisin BL Ki = 27000.0 nM 4.57 Competitive inhibition of Subtilisin BL wild type enzyme from Bacillus lentus -
Subtilisin BL Ki = 38000.0 nM 4.42 Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentu... -

Literature References

PubMed DOI Target Context # Activities
35792385 10.1016/j.ejmech.2022.114571 Escherichia coli 7
29784271 10.1016/j.bmc.2018.04.055 Unchecked 6
- 10.1016/0960-894X(96)00466-0 Subtilisin BL 3
35792385 10.1016/j.ejmech.2022.114571 HEK293 2
35792385 10.1016/j.ejmech.2022.114571 No relevant target 2
9804697 10.1021/jm980343w Beta-lactamase 2
19731939 10.1021/jm9009718 Penicillin-binding protein 2x 2
29784271 10.1016/j.bmc.2018.04.055 Escherichia coli 2
19731939 10.1021/jm9009718 D-alanyl-D-alanine carboxypeptidase 1
35792385 10.1016/j.ejmech.2022.114571 Staphylococcus aureus 1
35792385 10.1016/j.ejmech.2022.114571 Unchecked 1
29784271 10.1016/j.bmc.2018.04.055 Metallo-beta-lactamase type 2 1
29784271 10.1016/j.bmc.2018.04.055 Beta-lactamase 1
20452208 10.1016/j.bmcl.2010.04.007 Unchecked 1
- 10.1016/S0960-894X(01)80336-X Beta-lactamase TEM 1
9804697 10.1021/jm980343w Homo sapiens 1
9804697 10.1021/jm980343w Trypsin-2 1
9804697 10.1021/jm980343w Chymotrypsinogen A 1
- 10.1016/0960-894X(96)00466-0 Subtilisin Carlsberg 1
14684290 10.1016/j.bmcl.2003.10.017 Unchecked 1

Data from ChEMBL 36 via Core Engine