Compound Detail
CHEMBL4747858
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O=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4747858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HENNWPZFRGGNRR-TYSVMGFPSA-M |
| Parent Compound | CHEMBL4802615 |
| Active Moiety | CHEMBL4802615 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.3
MW (Da)
-0.12
ALogP
6
HBA
1
HBD
121.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 8.335 | 1.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of beta lactamase TEM-1 in Enterobacter cloacae assessed as decrease ... | 33306385 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of beta lactamase CTXM-15 in Enterobacter cloacae assessed as decreas... | 33306385 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of beta lactamase OXA-48 in Enterobacter cloacae assessed as decrease... | 33306385 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of beta lactamase KPC-2 in Enterobacter cloacae assessed as decrease ... | 33306385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Unchecked | 6 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Klebsiella pneumoniae | 3 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Enterobacter cloacae | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine