Compound Detail
CHEMBL5266921
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O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL5266921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWZJVAAVMNSDMQ-BEFAXECRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
650.6
MW (Da)
-1.23
ALogP
11
HBA
5
HBD
211.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL1744488 | IC50 | 6.64 | 6.64 | 226.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 226.46 | nM | 6.64 | Inhibition of Bacillus cereus beta-lactamase II | 37127102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37127102 | 10.1016/j.bmcl.2023.129308 | Escherichia coli | 4 |
| 37127102 | 10.1016/j.bmcl.2023.129308 | Klebsiella pneumoniae | 4 |
| 37127102 | 10.1016/j.bmcl.2023.129308 | Staphylococcus aureus | 2 |
| 37127102 | 10.1016/j.bmcl.2023.129308 | Acinetobacter baumannii | 1 |
| 37127102 | 10.1016/j.bmcl.2023.129308 | Metallo-beta-lactamase type 2 | 1 |
| 37127102 | 10.1016/j.bmcl.2023.129308 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine