Compound Detail
CHEMBL295322
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O=C([O-])C1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL295322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCBUPDMNJDGRPK-KDCMTAHRSA-M |
| Parent Compound | CHEMBL1206679 |
| Active Moiety | CHEMBL1206679 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
0.83
ALogP
7
HBA
1
HBD
138.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Beta-lactamase CHEMBL2725 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 9.4 | nM | 8.03 | Inhibitory activity against class A TEM-1 beta-lactamase | 12039585 |
| Beta-lactamase | IC50 | = | 174.0 | nM | 6.76 | Inhibitory activity against Class C beta-lactamase | 12039585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039585 | 10.1016/s0960-894x(02)00205-6 | Beta-lactamase | 2 |
Data from ChEMBL 36 via Core Engine