Compound Detail
CHEMBL1807129
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O=C(c1ccccc1C(F)(F)F)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br
Basic Information
| ChEMBL ID | CHEMBL1807129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWKVBRXAACFNQL-CYYJNZCTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
617.1
MW (Da)
7.39
ALogP
7
HBA
0
HBD
131.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.88 | 4.88 | 13340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 13340.0 | nM | 4.88 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 21550697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Escherichia coli | 2 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | HeLa | 1 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Mycolicibacterium smegmatis | 1 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Staphylococcus aureus | 1 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Saccharomyces cerevisiae | 1 |
Data from ChEMBL 36 via Core Engine