Compound Detail
CHEMBL4856244
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CN1N=C(c2cccc(Br)c2)C(c2cccc(Br)c2)c2c1c1ccccc1c1nc3ccccc3nc21
Basic Information
| ChEMBL ID | CHEMBL4856244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNYMQJLBABRKMO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
608.3
MW (Da)
8.45
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 4.07 | 4.07 | 84390.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 4.07 | 4.07 | 84620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 84390.0 | nM | 4.07 | Antibacterial activity against Staphylococcus aureus measured by broth microdilu... | 33895275 |
| Bacillus subtilis | IC50 | = | 84620.0 | nM | 4.07 | 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