Compound Detail
CHEMBL256337
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O=[N+]([O-])c1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6cc([N+](=O)[O-])ccc6[nH]5)cc4)cc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL256337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHTZQCRKQTWJEZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
7.22
ALogP
8
HBA
2
HBD
162.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichomonas vaginalis CHEMBL612884 | IC50 | 5.45 | 5.45 | 3583.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 5.13 | 5.13 | 7412.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.99 | 4.99 | 10223.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichomonas vaginalis | IC50 | = | 3583.0 | nM | 5.45 | Antiprotozoal activity against Trichomonas vaginalis | 18486471 |
| Giardia intestinalis | IC50 | = | 7412.0 | nM | 5.13 | Antiprotozoal activity against Giardia lamblia | 18486471 |
| Entamoeba histolytica | IC50 | = | 10223.0 | nM | 4.99 | Antiprotozoal activity against Entamoeba histolytica | 18486471 |
| Plasmodium berghei | IC50 | = | 100000.0 | nM | 4.0 | Antiprotozoal activity against Plasmodium berghei | 18486471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18486471 | 10.1016/j.bmcl.2008.05.009 | Plasmodium berghei | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine