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Compound Detail

CHEMBL320049

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O=C(Cc1cccs1)NCB(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320049
Phase Preclinical
Structure Type MOL
InChI Key VXAPSUDMBNWYNC-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

199.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H10BNO3S
MW 199.04

Activity Summary

Ki 7 meas. best 6.5
IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 Ki 6.5 6.5 320.0 1
Unchecked
CHEMBL612545
 Ki 6.5 5.775 320.0 6
Unchecked
CHEMBL612545
 IC50 5.57 5.525 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase Ki = 320.0 nM 6.5 Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli 12109906
Unchecked Ki = 320.0 nM 6.5 Inhibition of AmpC beta lactamase 17997318
Unchecked Ki = 320.0 nM 6.5 Inhibition of AmpC beta-lactamase 20945905
Unchecked Ki = 411.0 nM 6.39 Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi... 26102369
Unchecked Ki = 450.0 nM 6.35 Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c... 26102369
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c... 26102369
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi... 26102369
Unchecked Ki = 20000.0 nM 4.7 Inhibition of wild type Beta-lactamase SHV-1 in Escherichia coli DH10B by Henri-... 23252553
Unchecked Ki = 61000.0 nM 4.21 Inhibition of Beta-lactamase SHV-1 K234R protein mutant in Escherichia coli DH10... 23252553

Literature References

PubMed DOI Target Context # Activities
26102369 10.1021/acs.jmedchem.5b00341 Unchecked 8
23252553 10.1021/jm301490d Unchecked 6
12109906 10.1021/jm020002p Beta-lactamase 1
17997318 10.1016/j.bmc.2007.10.075 Unchecked 1
20945905 10.1021/jm101015z Unchecked 1
26102369 10.1021/acs.jmedchem.5b00341 Escherichia coli 1

Data from ChEMBL 36 via Core Engine