Compound Detail
CHEMBL303053
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C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL303053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OISRDGHGSAOFKW-HQMOCYJASA-M |
| Parent Compound | CHEMBL1206742 |
| Active Moiety | CHEMBL1206742 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
0.47
ALogP
9
HBA
3
HBD
171.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL4114 | IC50 | 7.58 | 6.9867 | 26.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 26.0 | nM | 7.58 | Inhibitory activity against serine Beta-lactamase derived from Staphylococcus au... | 10450969 |
| Beta-lactamase | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcu... | 10450969 |
| Beta-lactamase | IC50 | = | 700.0 | nM | 6.16 | 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 | Escherichia coli | 24 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Beta-lactamase | 3 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Klebsiella pneumoniae | 3 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Enterobacter cloacae | 2 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Pseudomonas aeruginosa | 1 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Aeromonas sobria | 1 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Stenotrophomonas maltophilia | 1 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Staphylococcus aureus | 1 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Serratia marcescens | 1 |
| 10450969 | 10.1016/s0960-894x(99)00325-x | Klebsiella aerogenes | 1 |
Data from ChEMBL 36 via Core Engine