Compound Detail
CHEMBL4864553
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CN1N=C(c2ccc([N+](=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)c2c1c1ccccc1c1nc3ccccc3nc21
Basic Information
| ChEMBL ID | CHEMBL4864553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAHMKGDUBDVFNW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
6.63
ALogP
7
HBA
1
HBD
124.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus subtilis CHEMBL359 | IC50 | 4.11 | 4.11 | 77920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus subtilis | IC50 | = | 77920.0 | nM | 4.11 | Antibacterial activity against Bacillus subtilis measured by broth microdilution... | 33895275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33895275 | 10.1016/j.bmcl.2021.128054 | KB | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | HepG2 | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Unchecked | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | MCF7 | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | HEK293 | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Staphylococcus aureus | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Bacillus subtilis | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Limosilactobacillus fermentum | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Escherichia | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Pseudomonas aeruginosa | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Salmonella enterica | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine