Compound Detail
CHEMBL5404362
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Nc1nc2c(-c3ccc(S(=O)(=O)NC[C@H]4CCNC4)c(S(N)(=O)=O)c3-c3nnn[nH]3)cccc2s1
Basic Information
| ChEMBL ID | CHEMBL5404362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGNUJWGQKZUPQB-JTQLQIEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
0.26
ALogP
11
HBA
5
HBD
211.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 10.48 | 10.48 | 0.0 | 1 |
| Beta-lactamase VIM-1 CHEMBL5465387 | IC50 | 9.9 | 9.9 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 0.033 | nM | 10.48 | Inhibition of NDM1 (unknown origin) | 35988449 |
| Beta-lactamase VIM-1 | IC50 | = | 0.125 | nM | 9.9 | Inhibition of VIM1 (unknown origin) | 35988449 |
| Unchecked | IC50 | = | 0.16 | nM | 9.8 | Inhibition of IMP1 (unknown origin) | 35988449 |
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