Compound Detail
CHEMBL5408399
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Nc1nc2cccc(-c3ccc(S(N)(=O)=O)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5408399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVGDNPGVZIEQAP-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
-0.71
ALogP
9
HBA
5
HBD
229.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 10.07 | 10.07 | 0.1 | 2 |
| Beta-lactamase VIM-1 CHEMBL5465387 | IC50 | 9.58 | 9.58 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.58 | 9.325 | 0.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 0.085 | nM | 10.07 | Inhibition of NDM1 (unknown origin) | 35988449 |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.085 | nM | 10.07 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Beta-lactamase VIM-1 | IC50 | = | 0.264 | nM | 9.58 | Inhibition of VIM1 (unknown origin) | 35988449 |
| Unchecked | IC50 | = | 0.264 | nM | 9.58 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.58 | nM | 9.24 | Inhibition of IMP1 (unknown origin) | 35988449 |
| Unchecked | IC50 | = | 0.581 | nM | 9.24 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.581 | nM | 9.24 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35988449 | 10.1016/j.ejmech.2022.114677 | Metallo-beta-lactamase type 2 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase VIM-1 | 1 |
Data from ChEMBL 36 via Core Engine