Compound Detail
CHEMBL258377
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COc1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6cc(OC)ccc6[nH]5)cc4)cc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL258377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZXAUEHKGXIWCI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
7.42
ALogP
6
HBA
2
HBD
94.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Entamoeba histolytica CHEMBL612853 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Trichomonas vaginalis CHEMBL612884 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 6.36 | 6.36 | 435.0 | 1 |
| Leishmania mexicana CHEMBL612880 | IC50 | 6.15 | 6.15 | 712.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 4.46 | 4.46 | 34641.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Entamoeba histolytica | IC50 | = | 109.0 | nM | 6.96 | Antiprotozoal activity against Entamoeba histolytica | 18486471 |
| Trichomonas vaginalis | IC50 | = | 164.0 | nM | 6.79 | Antiprotozoal activity against Trichomonas vaginalis | 18486471 |
| Giardia intestinalis | IC50 | = | 435.0 | nM | 6.36 | Antiprotozoal activity against Giardia lamblia | 18486471 |
| Leishmania mexicana | IC50 | = | 712.0 | nM | 6.15 | Antiprotozoal activity against Leishmania mexicana | 18486471 |
| Plasmodium berghei | IC50 | = | 34641.0 | nM | 4.46 | 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