Compound Detail
CHEMBL59053
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COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(=O)CSc1nnnn1C)[C@@H]2C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL59053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMPTYOUJFOJQFI-WRYRMAMHSA-M |
| Parent Compound | CHEMBL1205150 |
| Active Moiety | CHEMBL1205150 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
-2.25
ALogP
13
HBA
1
HBD
187.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL4114 | IC50 | 5.62 | 5.25 | 2370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 2370.0 | nM | 5.62 | Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcu... | 10450969 |
| Beta-lactamase | IC50 | = | 13200.0 | nM | 4.88 | Inhibitory activity against serine Beta-lactamase derived from Staphylococcus au... | 10450969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450969 | 10.1016/s0960-894x(99)00325-x | Beta-lactamase | 3 |
Data from ChEMBL 36 via Core Engine