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Compound Detail

CHEMBL3586553

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O=C(Cc1cccs1)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586553
Phase Preclinical
Structure Type MOL
InChI Key ZXGRTNOGXAKRBS-VIFPVBQESA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13BN4O5S
MW 324.13

Activity Summary

Ki 6 meas. best 8.4
IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.4 7.29 4.0 6
Unchecked
CHEMBL612545
 IC50 7.46 7.155 35.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.0 nM 8.4 Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi... 26102369
Unchecked Ki = 23.0 nM 7.64 Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c... 26102369
Unchecked IC50 = 35.0 nM 7.46 Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi... 26102369
Unchecked Ki = 44.0 nM 7.36 Inhibition of Acinetobacter baumannii N-terminal ADC-7 cephalosporinase expresse... 31050421
Unchecked Ki = 45.0 nM 7.35 Binding affinity to Acinetobacter derived cephalosporinase 7 assessed as inhibit... 35988449
Unchecked Ki = 130.0 nM 6.89 Binding affinity to SHV-1 (unknown origin) assessed as inhibition constant 35988449
Unchecked IC50 = 140.0 nM 6.85 Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c... 26102369
Unchecked Ki = 800.0 nM 6.1 Binding affinity to KPC2 (unknown origin) assessed as inhibition constant 35988449

Literature References

PubMed DOI Target Context # Activities
26102369 10.1021/acs.jmedchem.5b00341 Unchecked 8
35988449 10.1016/j.ejmech.2022.114677 Unchecked 3
26102369 10.1021/acs.jmedchem.5b00341 Escherichia coli 1
31050421 10.1021/acs.jmedchem.9b00359 Unchecked 1

Data from ChEMBL 36 via Core Engine