Compound Detail
CHEMBL294608
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C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL294608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUJKFWBRSHGIHW-CQJORDFXSA-M |
| Parent Compound | CHEMBL1206674 |
| Active Moiety | CHEMBL1206674 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
1.06
ALogP
7
HBA
1
HBD
130.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL4114 | IC50 | 9.0 | 7.6033 | 1.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against serine Beta-lactamase derived from Staphylococcus au... | 10450969 |
| Beta-lactamase | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcu... | 10450969 |
| Beta-lactamase | IC50 | = | 390.0 | nM | 6.41 | Inhibitory activity against serine beta-lactamase, PC1 (class A) derived from St... | 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