Compound Detail
CHEMBL395017
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C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCF)CCC[C@@H]3[C@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL395017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQSDMMDAIZMJTB-NFEGRHGHSA-M |
| Parent Compound | CHEMBL1207332 |
| Active Moiety | CHEMBL1207332 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
1.65
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| Beta-lactamase CHEMBL2725 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Escherichia coli TEM1 | 17665896 |
| Beta-lactamase SHV-1 | IC50 | = | 148.0 | nM | 6.83 | Inhibition of Escherichia coli SHV1 | 17665896 |
| Beta-lactamase | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of Enterobacter cloacae AmpC | 17665896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17665896 | 10.1021/jm0703237 | Beta-lactamase TEM | 1 |
| 17665896 | 10.1021/jm0703237 | Beta-lactamase SHV-1 | 1 |
| 17665896 | 10.1021/jm0703237 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine