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Compound Detail

CHEMBL5193687

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CO[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193687
Phase Preclinical
Structure Type MOL
InChI Key DDIGEYGVQXHQTC-GXTWGEPZSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.66
ALogP
7
HBA
1
HBD
79.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O4S3
MW 394.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.77

Activity Summary

IC50 8 meas. best 7.02
Ki 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 7.02 7.02 96.0 1
Unchecked
CHEMBL612545
 IC50 6.89 6.3014 130.0 7
Unchecked
CHEMBL612545
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 96.0 nM 7.02 Inhibition of bacterial NDM-1 (unknown origin) 37360393
Unchecked IC50 = 130.0 nM 6.89 Inhibition of bacterial NDM-1 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked IC50 = 160.0 nM 6.8 Inhibition of bacterial NDM-13 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked IC50 = 190.0 nM 6.72 Inhibition of bacterial NDM-3 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked IC50 = 200.0 nM 6.7 Inhibition of bacterial NDM-12 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked IC50 = 210.0 nM 6.68 Inhibition of bacterial NDM-4 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked Ki = 210.0 nM 6.68 Competitive inhibition of bacterial NDM-1 using CDC-1 as substrate and measured ... 35152091
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of bacterial VIM-27 using CDC-1 as substrate incubated for 30 mins 35152091
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of bacterial IMP-1 using CDC-1 as substrate incubated for 30 mins 35152091

Literature References

PubMed DOI Target Context # Activities
35152091 10.1016/j.ejmech.2022.114174 Unchecked 9
35152091 10.1016/j.ejmech.2022.114174 Escherichia coli 4
35152091 10.1016/j.ejmech.2022.114174 HEK293 3
37360393 10.1039/d3md00036b Escherichia coli 2
37360393 10.1039/d3md00036b Metallo-beta-lactamase type 2 1
37360393 10.1039/d3md00036b Vero C1008 1
37360393 10.1039/d3md00036b L929 1

Data from ChEMBL 36 via Core Engine