Compound Detail
CHEMBL2430214
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O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL2430214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APNJMELRUSUTPG-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
525.2
MW (Da)
7.26
ALogP
2
HBA
2
HBD
74.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.82 | 5.695 | 1500.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.35 | 5.305 | 4500.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.32 | 4.32 | 48470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... | - |
| HeLa | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human HeLa cells assessed as inhibition of cell growth | 32220687 |
| MCF7 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... | - |
| PC-3 | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth | 32220687 |
| A549 | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth | 32220687 |
| A549 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | - |
| Leishmania donovani | IC50 | = | 48470.0 | nM | 4.32 | Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 promastigote... | 37859718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0764-4 | Staphylococcus aureus | 4 |
| - | 10.1007/s00044-013-0764-4 | Enterococcus faecalis | 2 |
| - | 10.1039/C2MD20098H | HeLa | 2 |
| - | 10.1007/s00044-013-0764-4 | Pseudomonas aeruginosa | 1 |
| - | 10.1007/s00044-013-0764-4 | Escherichia coli | 1 |
| 24602903 | 10.1016/j.bmcl.2014.02.015 | Beta-glucuronidase | 1 |
| - | 10.1039/C2MD20098H | MCF7 | 1 |
| - | 10.1039/C2MD20098H | A549 | 1 |
| 28377058 | 10.1016/j.bmcl.2017.03.070 | Staphylococcus aureus | 1 |
| 32220687 | 10.1016/j.ejmech.2020.112245 | Staphylococcus aureus | 1 |
| 32220687 | 10.1016/j.ejmech.2020.112245 | HeLa | 1 |
| 32220687 | 10.1016/j.ejmech.2020.112245 | PC-3 | 1 |
| 32220687 | 10.1016/j.ejmech.2020.112245 | A549 | 1 |
| 37859718 | 10.1039/d3md00214d | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine