Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL429972

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429972
Phase Preclinical
Structure Type MOL
InChI Key ZDYRJUZJSKGVDJ-MOEXGYKKSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16BNO5S
MW 345.19

Activity Summary

Ki 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.0 7.3992 1.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.0 nM 9.0 Inhibition of AmpC beta lactamase 17997318
Unchecked Ki = 1.0 nM 9.0 Inhibition of AmpC beta-lactamase (unknown origin) -
Unchecked Ki = 2.8 nM 8.55 Inhibition of AmpC beta lactamase N289A mutant 17997318
Unchecked Ki = 2.8 nM 8.55 Inhibition of AmpC beta-lactamase N289A mutant (unknown origin) -
Unchecked Ki = 3.0 nM 8.52 Binding affinity to N289A (unknown origin) assessed as inhibition constant 35988449
Unchecked Ki = 10.0 nM 8.0 Binding affinity to AmpC (unknown origin) assessed as inhibition constant 35988449
Unchecked Ki = 106.0 nM 6.97 Inhibition of beta lactamase TEM1 17997318
Unchecked Ki = 106.0 nM 6.97 Inhibition of TEM-1 (unknown origin) -
Unchecked Ki = 106.0 nM 6.97 Binding affinity to TEM1 (unknown origin) assessed as inhibition constant 35988449
Unchecked Ki = 3800.0 nM 5.42 Inhibition of beta lactamase TEM30 17997318
Unchecked Ki = 3800.0 nM 5.42 Inhibition of TEM-30 (unknown origin) -
Unchecked Ki = 3800.0 nM 5.42 Binding affinity to TEM30 (unknown origin) assessed as inhibition constant 35988449

Literature References

PubMed DOI Target Context # Activities
17997318 10.1016/j.bmc.2007.10.075 Unchecked 4
- 10.1039/C0MD00119H Unchecked 4
35988449 10.1016/j.ejmech.2022.114677 Unchecked 4

Data from ChEMBL 36 via Core Engine