Detailed information for compound 1865093
Basic information
Technical information
- Name: Unnamed compound
- MW: 541.127 | Formula: C18H24Cl6N4O2
-
H donors: 2
H acceptors: 0
LogP: 6.66
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: Clc1cc(ccc1OCCCCOc1ccc(cc1Cl)C(=N)N)C(=N)N.Cl.Cl.Cl.Cl
- InChi: 1S/C18H20Cl2N4O2.4ClH/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20;;;;/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24);4*1H
- InChiKey: NIXREYVEIZVZJA-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | beta tubulin, putative | 0.0125527 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0125527 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0125527 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.0125527 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0125527 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | beta-tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.0125527 | 1 | 1 |
| Trichomonas vaginalis | tubulin, putative | 0.0125527 | 1 | 1 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.0125527 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0125527 | 1 | 1 |
| Brugia malayi | beta-tubulin, identical | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0125527 | 1 | 1 |
| Toxoplasma gondii | beta-tubulin, putative | 0.0125527 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.0125527 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Plasmodium falciparum | tubulin beta chain | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-2A chain | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta chain | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-1 chain | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.0125527 | 1 | 1 |
| Plasmodium vivax | tubulin beta chain, putative | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-4 chain | 0.0125527 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.0125527 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.0125527 | 1 | 1 |
| Brugia malayi | Tubulin beta-1 chain | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0125527 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0125527 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0125527 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.0125527 | 1 | 1 |
| Toxoplasma gondii | beta tubulin | 0.0125527 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes infected in NMRI mouse assessed as survival and aparasitemic condition at 10 mg/kg, ip administered from day 3 to day 6 postinfection measured after 60 days postinfection | ChEMBL. | 19267462 | |
| IC50 (functional) | = 0.019 uM | Antiprotozoal activity after 48 hrs against chloroquine-resistant Plasmodium falciparum K1 infected erythrocytes by [3H]hypoxanthine uptake | ChEMBL. | 19267462 |
| IC50 (functional) | = 0.042 uM | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes after 70 hrs by alamar blue assay | ChEMBL. | 19267462 |
| IC50 (functional) | = 2.13 uM | Antiprotozoal activity against Leishmania donovani MHOM/SD/62/1S-CL2D axenic amastigotes after 72 hrs | ChEMBL. | 19267462 |
| Survival (functional) | = 22 day | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes infected in NMRI mouse assessed as mouse survival at 10 mg/kg, ip administered from day 3 to day 6 postinfection | ChEMBL. | 19267462 |
| Survival (functional) | > 41.5 day | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes infected in NMRI mouse assessed as mouse survival at 20 mg/kg, ip administered from day 3 to day 6 postinfection | ChEMBL. | 19267462 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Trypanosoma brucei gambiense | 19267462 | ||
| Leishmania donovani | ChEMBL23 | 19267462 | |
| Plasmodium falciparum | 19267462 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3216034
Bibliographic References
No literature references available for this target.
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