Compound Detail
CHEMBL255694
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COc1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1OCCCCCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL255694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOBJJWDTDGJNKX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
638.6
MW (Da)
7.23
ALogP
10
HBA
2
HBD
180.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichomonas vaginalis CHEMBL612884 | IC50 | 6.1 | 6.1 | 794.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 5.47 | 5.47 | 3397.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.92 | 4.92 | 12053.0 | 1 |
| Leishmania mexicana CHEMBL612880 | IC50 | 4.77 | 4.77 | 16849.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 4.59 | 4.59 | 25942.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichomonas vaginalis | IC50 | = | 794.0 | nM | 6.1 | Antiprotozoal activity against Trichomonas vaginalis | 18486471 |
| Giardia intestinalis | IC50 | = | 3397.0 | nM | 5.47 | Antiprotozoal activity against Giardia lamblia | 18486471 |
| Entamoeba histolytica | IC50 | = | 12053.0 | nM | 4.92 | Antiprotozoal activity against Entamoeba histolytica | 18486471 |
| Leishmania mexicana | IC50 | = | 16849.0 | nM | 4.77 | Antiprotozoal activity against Leishmania mexicana | 18486471 |
| Plasmodium berghei | IC50 | = | 25942.0 | nM | 4.59 | Antiprotozoal activity against Plasmodium berghei | 18486471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18486471 | 10.1016/j.bmcl.2008.05.009 | Trichomonas vaginalis | 1 |
| 18486471 | 10.1016/j.bmcl.2008.05.009 | Giardia intestinalis | 1 |
| 18486471 | 10.1016/j.bmcl.2008.05.009 | Entamoeba histolytica | 1 |
| 18486471 | 10.1016/j.bmcl.2008.05.009 | Leishmania mexicana | 1 |
| 18486471 | 10.1016/j.bmcl.2008.05.009 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine