Detailed information for compound 1692381
Basic information
Technical information
- Name: Unnamed compound
- MW: 1549.37 | Formula: C72H120I4N4
-
H donors: 0
H acceptors: 0
LogP: 29.6
Rotable bonds: 56
Rule of 5 violations (Lipinski): 2 - SMILES: C1CCCCCCc2ccc[n+](c2)CCCCCCCCCCCCCc2ccc[n+](c2)CCCCCCCCCCCCCc2c[n+](CCCCCCCCCCCCCc3c[n+](CCCCCC1)ccc3)ccc2.[I-].[I-].[I-].[I-]
- InChi: 1S/C72H120N4.4HI/c1-5-13-21-29-37-49-69-53-45-62-74(65-69)58-42-34-26-18-10-3-7-15-23-31-39-51-71-55-47-64-76(67-71)60-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-75(68-72)59-43-35-27-19-11-2-6-14-22-30-38-50-70-54-46-61-73(66-70)57-41-33-25-17-9-1;;;;/h45-48,53-56,61-68H,1-44,49-52,57-60H2;4*1H/q+4;;;;/p-4
- InChiKey: GUEJBIOVYAKMHF-UHFFFAOYSA-J
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 |
|---|---|---|---|---|
| Brugia malayi | Cell division protein ftsZ | 0.0275979 | 0.0340215 | 1 |
| Mycobacterium tuberculosis | Cell division protein FtsZ | 0.0532318 | 1 | 0.5 |
| Treponema pallidum | cell division protein FtsZ | 0.0532318 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | cell division protein FtsZ | 0.0532318 | 1 | 0.5 |
| Mycobacterium ulcerans | cell division protein FtsZ | 0.0532318 | 1 | 0.5 |
| Mycobacterium leprae | cell division protein FtsZ | 0.0532318 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei 427 (BS221) assessed as increased propidium iodide uptake at 50 to 100 uM after 30 mins by real-time cell lysis assay | ChEMBL. | 24900279 | |
| Activity (functional) | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei 427 (BS221) assessed as increased propidium iodide uptake at 10 to 50 times EC50 after by real-time cell lysis assay | ChEMBL. | 24900279 | |
| EC50 (functional) | = 0.19 uM | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition of [3H]hypoxanthine incorporation after 18 hrs by liquid scintillation counting | ChEMBL. | 24900279 |
| EC50 (functional) | = 0.42 uM | Antitrypanosomal activity against TbAt1-deficient bloodstraem form Trypanosoma brucei brucei B48 after 72 hrs by alamar blue assay | ChEMBL. | 24900279 |
| EC50 (functional) | = 0.56 uM | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei 427 (BS221) after 72 hrs by alamar blue assay | ChEMBL. | 24900279 |
| EC50 (functional) | = 0.64 uM | Antileishmanial activity against promastigotes of Leishmania major Friedlin after 72 hrs by alamar blue assay | ChEMBL. | 24900279 |
| EC50 (functional) | = 0.66 uM | Antitrypanosomal activity against TbAt1-deficient bloodstraem form of Trypanosoma brucei brucei 427 (BS221) after 72 hrs by alamar blue assay | ChEMBL. | 24900279 |
| EC50 (functional) | = 1.1 uM | Antileishmanial activity against amastigotes of Leishmania mexicana MNYC/BZ/62/M379 after 72 hrs by alamar blue assay | ChEMBL. | 24900279 |
| EC50 (ADMET) | = 14 uM | Cytotoxicity against human HEK293T cells after 72 hrs by alamar blue assay | ChEMBL. | 24900279 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Leishmania major | ChEMBL23 | 24900279 | |
| Trypanosoma brucei gambiense | 24900279 | ||
| Homo sapiens | ChEMBL23 | 24900279 | |
| Plasmodium falciparum | ChEMBL23 | 24900279 | |
| Leishmania mexicana | ChEMBL23 | 24900279 |
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: CHEMBL2029387
Bibliographic References
No literature references available for this target.
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