Compound Detail
CHEMBL44588
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O=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL44588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLQPBPTUVIHQBM-MXMURPNGSA-L |
| Parent Compound | CHEMBL1205031 |
| Active Moiety | CHEMBL1205031 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
-0.84
ALogP
7
HBA
3
HBD
171.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against Class C beta-lactamase | 12039585 |
| Beta-lactamase | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity against class A TEM-1 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