Compound Detail
CHEMBL422212
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O=C(COc1ccccc1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL422212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPKWPVABGVXDJL-HVHKRRFMSA-M |
| Parent Compound | CHEMBL1207636 |
| Active Moiety | CHEMBL1207636 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
1.02
ALogP
8
HBA
1
HBD
140.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase class C CHEMBL3499 | IC50 | 7.0 | 6.945 | 100.0 | 2 |
| Beta-lactamase TEM CHEMBL3652 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Beta-lactamase CHEMBL4114 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase class C | IC50 | = | 100.0 | nM | 7.0 | Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99 | 10853646 |
| Beta-lactamase class C | IC50 | = | 130.0 | nM | 6.89 | Inhibition of GC1 extended spectrum class C beta-lactamase | 10853646 |
| Beta-lactamase TEM | IC50 | = | 800.0 | nM | 6.1 | Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae | 10853646 |
| Beta-lactamase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain P... | 10853646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10853646 | 10.1016/s0960-894x(00)00098-6 | Beta-lactamase class C | 2 |
| 10853646 | 10.1016/s0960-894x(00)00098-6 | Beta-lactamase TEM | 1 |
| 10853646 | 10.1016/s0960-894x(00)00098-6 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine