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Compound Detail

CHEMBL3989959

NACUBACTAM
🧪 Phase III
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🧪 Phase III
NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3989959
Name NACUBACTAM
Phase Phase III
Structure Type MOL
InChI Key RSBPYSTVZQAADE-RQJHMYQMSA-N

Known Names

FPI-1459 Nacubactam RG-6080 RG6080 RO-7079901 RO7079901
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
6
Known Names
3
Indications

Molecular Properties

324.3
MW (Da)
-2.00
ALogP
7
HBA
3
HBD
151.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -bactam
USAN Year 2017

Extended Properties

Molecular Formula C9H16N4O7S
MW 324.32
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.30

Indications

Gram-Negative Bacterial Infections Kidney Diseases Urinary Tract Infections

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase CTX-M-14
CHEMBL1287630
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 7.89 7.035 13.0 6
Beta-lactamase TEM-1
CHEMBL1287599
 IC50 7.58 7.58 26.0 1
Beta-lactamase
CHEMBL2725
 IC50 6.07 6.07 845.0 1
Carbapenem-hydrolyzing beta-lactamase KPC
CHEMBL6132
 IC50 6.06 6.06 869.0 1
Beta-lactamase OXA-1
CHEMBL4951
 IC50 5.52 5.52 3050.0 1
Beta-lactamase OXA-23
CHEMBL3885669
 IC50 4.33 4.33 46400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase CTX-M-14 IC50 = 10.0 nM 8.0 Inhibition of Escherichia coli beta-lactamase CTX-M-14 35988449
Unchecked IC50 = 13.0 nM 7.89 Inhibition of Escherichia coli beta-lactamase CTX-M-15 35988449
Unchecked IC50 = 15.0 nM 7.82 Inhibition of Escherichia coli beta-lactamase CMY-2 35988449
Unchecked IC50 = 22.0 nM 7.66 Inhibition of Escherichia coli beta-lactamase CTX-M-44 35988449
Beta-lactamase TEM-1 IC50 = 26.0 nM 7.58 Inhibition of Escherichia coli beta-lactamase TEM-1 35988449
Unchecked IC50 = 96.0 nM 7.02 Inhibition of Escherichia coli beta-lactamase TEM-10 35988449
Beta-lactamase IC50 = 845.0 nM 6.07 Inhibition of Enterobacter cloacae AmpC 35988449
Carbapenem-hydrolyzing beta-lactamase KPC IC50 = 869.0 nM 6.06 Inhibition of Klebsiella pneumoniae beta-lactamase KPC-2 35988449
Unchecked IC50 = 1070.0 nM 5.97 Inhibition of Pseudomonas aeruginosa beta-lactamase OXA-2 35988449
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Aeromonas hydrophila IMP1 preincubated for 30 mins followed by nit... 35988449
Beta-lactamase OXA-1 IC50 = 3050.0 nM 5.52 Inhibition of Escherichia coli beta-lactamase OXA-1 35988449
Beta-lactamase OXA-23 IC50 = 46400.0 nM 4.33 Inhibition of Acinetobacter baumannii beta-lactamase OXA-23 35988449

Literature References

PubMed DOI Target Context # Activities
30288219 10.1039/C8MD00342D Unchecked 12
35988449 10.1016/j.ejmech.2022.114677 Unchecked 6
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase TEM-1 1
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase CTX-M-14 1
35988449 10.1016/j.ejmech.2022.114677 Carbapenem-hydrolyzing beta-lactamase KPC 1
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase 1
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase OXA-1 1
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase OXA-23 1

Data from ChEMBL 36 via Core Engine