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Compound Detail

CHEMBL4633785

XERUBORBACTAM
Phase I
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Phase I
O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633785
Name XERUBORBACTAM
Phase Phase I
Structure Type MOL
InChI Key KOHUFVUIYUCFNG-PHDIDXHHSA-N

Known Names

QPX-7728 Qpx7728 Xeruborbactam
5
Targets
25
Activities
2
Assay Types
30
PK Parameters
20
Publications
3
Known Names
2
Indications

Molecular Properties

222.0
MW (Da)

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -bactam
USAN Year 2024

Extended Properties

Molecular Formula C10H8BFO4
MW 221.98

Indications

Bacterial Infections Gram-Negative Bacterial Infections

Activity Summary

IC50 15 meas. best 8.96
Ki 10 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.55 8.5186 0.3 7
Beta-lactamase OXA-23
CHEMBL3885669
 Ki 9.13 9.13 0.7 1
Unchecked
CHEMBL612545
 IC50 8.96 8.004 1.1 10
Class A carbapenemase KPC-2
CHEMBL5437
 Ki 8.72 8.72 1.9 1
BlaVIM-1
CHEMBL1255155
 Ki 8.1 8.1 8.0 1
Catalase
CHEMBL3627594
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 35200.0 ng.hr.mL-1 Rattus norvegicus
AUC 221000.0 ng.hr.mL-1 Rattus norvegicus
AUC 608100.0 ng.hr.mL-1 Rattus norvegicus
AUC 34000.0 ng.hr.mL-1 Rattus norvegicus
AUC 89700.0 ng.hr.mL-1 Rattus norvegicus
AUC 176800.0 ng.hr.mL-1 Rattus norvegicus
AUC 504200.0 ng.hr.mL-1 Rattus norvegicus
CL 4.833 mL.min-1.kg-1 Rattus norvegicus
CL 7.833 mL.min-1.kg-1 Rattus norvegicus
CL 8.167 mL.min-1.kg-1 Rattus norvegicus
CL 15.17 mL.min-1.kg-1 Rattus norvegicus
CL 18.5 mL.min-1.kg-1 Rattus norvegicus
CL 28.5 mL.min-1.kg-1 Rattus norvegicus
CL 34.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 117578.16 nM Rattus norvegicus
Cmax 938372.83 nM Rattus norvegicus
Cmax 2449770.25 nM Rattus norvegicus
Cmax 38742.23 nM Rattus norvegicus
Cmax 129741.42 nM Rattus norvegicus
Cmax 234255.34 nM Rattus norvegicus
Cmax 407243.9 nM Rattus norvegicus
F 53.2 % Rattus norvegicus
F 42.6 % Rattus norvegicus
F 28.0 % Rattus norvegicus
F 24.3 % Rattus norvegicus
F 43.0 % Rattus norvegicus
F 53.0 % Rattus norvegicus
F 24.0 % Rattus norvegicus
F 50.0 % Rattus norvegicus
F 50.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.28 nM 9.55 Inhibition of Acinetobacter baumannii OXA-48 using nitrocefin as substrate prein... 32150407
Unchecked Ki = 0.29 nM 9.54 Inhibition of recombinant Escherichia coli CTX-M-14 using nitrocefin as substrat... 32150407
Unchecked Ki = 0.66 nM 9.18 Inhibition of recombinant Escherichia coli TEM-10 using nitrocefin as substrate ... 32150407
Beta-lactamase OXA-23 Ki = 0.74 nM 9.13 Inhibition of Acinetobacter baumannii OXA-23 using nitrocefin as substrate prein... 32150407
Unchecked Ki = 0.74 nM 9.13 Inhibition of recombinant Escherichia coli SHV-12 using nitrocefin as substrate ... 32150407
Unchecked IC50 = 1.1 nM 8.96 Inhibition of bacterial beta-lactamase OXA-48 using nitrocefin as substrate incu... 35420040
Unchecked IC50 = 1.2 nM 8.92 Inhibition of bacterial beta-lactamase CTX-M-15 using nitrocefin as substrate in... 35420040
Unchecked IC50 = 1.9 nM 8.72 Inhibition of bacterial beta-lactamase SHV-12 using nitrocefin as substrate incu... 35420040
Class A carbapenemase KPC-2 Ki = 1.9 nM 8.72 Inhibition of recombinant Escherichia coli KPC-2 using nitrocefin as substrate p... 32150407
Unchecked IC50 = 2.2 nM 8.66 Inhibition of bacterial beta-lactamase TEM-10 using nitrocefin as substrate incu... 35420040
Unchecked IC50 = 2.9 nM 8.54 Inhibition of bacterial beta-lactamase KPC-2 using nitrocefin as substrate incub... 35420040
BlaVIM-1 Ki = 8.0 nM 8.1 Inhibition of recombinant Escherichia coli VIM-1 using nitrocefin as substrate p... 32150407
Unchecked Ki = 8.5 nM 8.07 Inhibition of recombinant Escherichia coli AmpC using nitrocefin as substrate pr... 32150407
Unchecked IC50 = 14.0 nM 7.85 Inhibition of bacterial beta-lactamase VIM-1 using nitrocefin as substrate incub... 35420040
Unchecked IC50 = 22.0 nM 7.66 Inhibition of bacterial beta-lactamase P99 using nitrocefin as substrate incubat... 35420040
Unchecked Ki = 32.0 nM 7.5 Inhibition of recombinant Escherichia coli NDM-1 using imipenem as substrate pre... 32150407
Unchecked IC50 = 55.0 nM 7.26 Inhibition of bacterial beta-lactamase NDM-1 using imipenem as substrate incubat... 35420040
Unchecked IC50 = 55.0 nM 7.26 Inhibition of NDM-1 (unknown origin) 34391033
Unchecked Ki = 220.0 nM 6.66 Inhibition of recombinant Escherichia coli IMP-1 using imipenem as substrate pre... 32150407
Unchecked IC50 = 610.0 nM 6.21 Inhibition of bacterial beta-lactamase IMP-1 using imipenem as substrate incubat... 35420040

Literature References

PubMed DOI Target Context # Activities
32150407 10.1021/acs.jmedchem.9b01976 ADMET 40
32150407 10.1021/acs.jmedchem.9b01976 Unchecked 31
32150407 10.1021/acs.jmedchem.9b01976 Klebsiella pneumoniae 13
35420040 10.1021/acs.jmedchem.2c00213 Unchecked 9
32150407 10.1021/acs.jmedchem.9b01976 Enterobacterales 6
32150407 10.1021/acs.jmedchem.9b01976 Pseudomonas aeruginosa 6
32150407 10.1021/acs.jmedchem.9b01976 Enterobacteriaceae 6
32150407 10.1021/acs.jmedchem.9b01976 Acinetobacter baumannii 6
34817182 10.1021/acs.jmedchem.1c01722 ADMET 3
32150407 10.1021/acs.jmedchem.9b01976 Beta-lactamase OXA-23 2
32150407 10.1021/acs.jmedchem.9b01976 Chymase 1
32150407 10.1021/acs.jmedchem.9b01976 Dipeptidyl peptidase 2 1
32150407 10.1021/acs.jmedchem.9b01976 Dipeptidyl peptidase 8 1
32150407 10.1021/acs.jmedchem.9b01976 Dipeptidyl peptidase 9 1
34391033 10.1016/j.ejmech.2021.113747 Unchecked 1
32150407 10.1021/acs.jmedchem.9b01976 Plasminogen 1
32150407 10.1021/acs.jmedchem.9b01976 Trypsin 1
32150407 10.1021/acs.jmedchem.9b01976 Angiotensin-converting enzyme 2 1
32150407 10.1021/acs.jmedchem.9b01976 Prothrombin 1
32150407 10.1021/acs.jmedchem.9b01976 Chymotrypsin 1

Data from ChEMBL 36 via Core Engine