Compound Detail
CHEMBL4291943
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O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])SC2=S)cc1
Basic Information
| ChEMBL ID | CHEMBL4291943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROQSONVKCSYPSK-AUWJEWJLSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.61
ALogP
8
HBA
1
HBD
143.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 5.77 | 20.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of bacterial L1 expressed in Escherichia coli BL21(DE3) using cefazol... | 29670701 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of bacterial VIM2 expressed in Escherichia coli BL21(DE3) using cefaz... | 29670701 |
| Unchecked | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of bacterial NDM1 expressed in Escherichia coli BL21(DE3) using cefaz... | 29670701 |
| Unchecked | IC50 | = | 15900.0 | nM | 4.8 | Inhibition of bacterial ImiS expressed in Escherichia coli BL21(DE3) using imipe... | 29670701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29670701 | 10.1021/acsmedchemlett.7b00548 | Unchecked | 17 |
| 29670701 | 10.1021/acsmedchemlett.7b00548 | Escherichia coli | 2 |
| 29670701 | 10.1021/acsmedchemlett.7b00548 | L929 | 1 |
Data from ChEMBL 36 via Core Engine