Detailed information for compound 913283
Basic information
Technical information
- Name: Unnamed compound
- MW: 431.866 | Formula: C21H20ClF2N5O
-
H donors: 1
H acceptors: 2
LogP: 3.67
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccc(cc1F)F)CN1CCN(CC1)c1nccn1c1cccc(c1)Cl
- InChi: 1S/C21H20ClF2N5O/c22-15-2-1-3-17(12-15)29-7-6-25-21(29)28-10-8-27(9-11-28)14-20(30)26-19-5-4-16(23)13-18(19)24/h1-7,12-13H,8-11,14H2,(H,26,30)
- InChiKey: ZSBXXGGARVAEJJ-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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 0.2536 | 1 |
| Brugia malayi | Hint module family protein | 0.0267 | 0.2536 | 1 |
| Brugia malayi | Hint module family protein | 0.0267 | 0.2536 | 1 |
| Echinococcus multilocularis | hedgehog | 0.0982 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0716 | 0.7217 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 0.2536 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| (functional) | > 15.144 ug/ml | In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h | WHO/TDR. | No reference |
| % motility reduction (functional) | = 0 % | Motility reduction assay in Schistosoma mansoni Egyptian sambon adult worms | WHO/TDR. | No reference |
| % motility reduction (functional) | = 0 % | Motility reduction assay in vitro against Brugia malayi microfilariae at 10 uM | WHO/TDR. | No reference |
| % motility reduction (functional) | = 100 % | Motility reduction assay in Onchocerca ochengi microfilariae | WHO/TDR. | No reference |
| IC50 (functional) | = 4.673 ug/ml | In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days | WHO/TDR. | No reference |
| IC50 (functional) | = 4.673 ug/ml | WHO-TDR: Chagas disease | ChEMBL. | No reference |
| IC50 (functional) | = 4.789 ug/ml | In vitro activity against Trypanosoma brucei measured by florescence after 24h | WHO/TDR. | No reference |
| IC50 (functional) | = 4.789 ug/ml | WHO-TDR: Human African Trypanosomiasis (HAT) | ChEMBL. | No reference |
| IC50 (functional) | = 4.903 ug/ml | In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days | WHO/TDR. | No reference |
| IC50 (functional) | = 4.903 ug/ml | WHO-TDR: Leishmaniasis | ChEMBL. | No reference |
| IC50 (functional) | = 12.596 ug/ml | In vitro activity against Plasmodium falciparum measured by colorimetry after 72h | WHO/TDR. | No reference |
| IC50 (functional) | = 12.596 ug/ml | WHO-TDR: Malaria | ChEMBL. | No reference |
| IC50 | > 15.144 ug/ml | WHO-TDR: Cytotoxicity | ChEMBL. | No reference |
| Inhibition (functional) | = 0 % | WHO-TDR: Schistosomiasis | ChEMBL. | No reference |
| Inhibition (functional) | = 0 % | WHO-TDR: Lymphatic Filariasis | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Trypanosoma brucei gambiense | |||
| Leishmania infantum | ChEMBL23 | ||
| Plasmodium falciparum | |||
| Trypanosoma cruzi | ChEMBL23 |
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: CHEMBL2093594
- Search by WHO/TDR
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.