Detailed information for compound 1722646
Basic information
Technical information
- Name: Unnamed compound
- MW: 578.623 | Formula: C29H37F3N4O5
-
H donors: 5
H acceptors: 4
LogP: 0.81
Rotable bonds: 17
Rule of 5 violations (Lipinski): 2 - SMILES: OC(=O)C(F)(F)F.NCCCNCCCCNCCCNCc1ccc(cc1)OC1=CC(=O)c2c(C1=O)cccc2
- InChi: 1S/C27H36N4O3.C2HF3O2/c28-13-5-16-29-14-3-4-15-30-17-6-18-31-20-21-9-11-22(12-10-21)34-26-19-25(32)23-7-1-2-8-24(23)27(26)33;3-2(4,5)1(6)7/h1-2,7-12,19,29-31H,3-6,13-18,20,28H2;(H,6,7)
- InChiKey: BQLQTJVXHKDLGS-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
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 |
|---|---|---|---|---|
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.1449 | 0.5 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.1449 | 0.5 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.1449 | 0.5 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.1449 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1449 | 0.5 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.1449 | 0.5 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.1449 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1449 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.1449 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.1449 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.1449 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.1449 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Induction of intrinsic oxidase activity of Trypanosoma brucei TR at 5 uM | ChEMBL. | 23153330 | |
| Activity (binding) | = 36 % | Inhibition of Trypanosoma brucei TR using 40 to 100 uM trypanothione disulfide assessed as remaining activity at 5 uM | ChEMBL. | 23153330 |
| IC50 (functional) | = 0.45 uM | Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhodesiense STIB 900 assessed as growth inhibition after 72 hrs by microplate fluorometry | ChEMBL. | 23153330 |
| IC50 (functional) | = 5.79 uM | Antitrypanosomal activity against axenic amastigote form of Leishmania donovani MHOM-ET-67/L82 assessed as growth inhibition after 72 hrs by inverted microscopy | ChEMBL. | 23153330 |
| IC50 (functional) | = 24.1 uM | Antitrypanosomal activity against intracellular amastigote form of Trypanosoma cruzi Tulahuen C2C4 infected in rat L6 cells assessed as growth inhibition after 92 hrs by inverted microscopy | ChEMBL. | 23153330 |
| IC50 (functional) | > 30 uM | Antitrypanosomal activity against promastigote form of Leishmania donovani MHOM/SD/00/1S-2D assessed as growth inhibition after 72 hrs by inverted microscopy | ChEMBL. | 23153330 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Leishmania donovani | ChEMBL23 | 23153330 | |
| Trypanosoma brucei gambiense | 23153330 |
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: CHEMBL2179001
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.