Detailed information for compound 1967494
Basic information
Technical information
- Name: Unnamed compound
- MW: 478.751 | Formula: C22H11Cl3FNO2S
-
H donors: 1
H acceptors: 3
LogP: 7.41
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)c1cc(ccc1c1c(F)cccc1Cl)c1scc(n1)c1ccc(c(c1)Cl)Cl
- InChi: 1S/C22H11Cl3FNO2S/c23-15-7-5-11(9-17(15)25)19-10-30-21(27-19)12-4-6-13(14(8-12)22(28)29)20-16(24)2-1-3-18(20)26/h1-10H,(H,28,29)
- InChiKey: IJOFTDWIDOZHHD-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
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | eukaryotic translation initiation factor 4E | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | eukaryotic translation initiation factor 4E-1 | eukaryotic translation initiation factor 4E | 237 aa | 190 aa | 44.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Neuropeptide F receptor homolog | 0.0013 | 0 | 0.5 |
| Trypanosoma brucei | Eukaryotic translation initiation factor 4E-1 | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Trichomonas vaginalis | eukaryotic translation initiation factor 4E, putative | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Echinococcus multilocularis | eukaryotic translation initiation factor 4E | 0.0042 | 1 | 1 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Trichomonas vaginalis | eukaryotic translation initiation factor 4E, putative | 0.0042 | 1 | 0.5 |
| Trichomonas vaginalis | eukaryotic translation initiation factor 4E, putative | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Leishmania major | eukaryotic translation initiation factor-like | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Entamoeba histolytica | eukaryotic translation initiation factor 4E, putative | 0.0042 | 1 | 0.5 |
| Trypanosoma cruzi | Eukaryotic translation initiation factor 4E-1 | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Leishmania major | eukaryotic translation initiation factor-like protein | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | Dopamine\/Ecdysteroid receptor homolog | 0.0013 | 0 | 0.5 |
| Trypanosoma cruzi | Eukaryotic translation initiation factor 4E-1 | 0.0042 | 1 | 0.5 |
| Schistosoma mansoni | eukaryotic translation initiation factor 4e | 0.0042 | 1 | 1 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Echinococcus granulosus | eukaryotic translation initiation factor 4E | 0.0042 | 1 | 1 |
| Entamoeba histolytica | eukaryotic translation initiation factor 4E, putative | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Loa Loa (eye worm) | translation initiation factor 4E | 0.0042 | 1 | 1 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Leishmania major | eukaryotic translation initiation factor eIF-4E, putative | 0.0042 | 1 | 0.5 |
| Toxoplasma gondii | eukaryotic initiation factor-4E, putative | 0.0042 | 1 | 0.5 |
| Trichomonas vaginalis | eukaryotic translation initiation factor 4E, putative | 0.0042 | 1 | 0.5 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 11000 nM | BindingDB_Patents: Binding Assay. Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginine»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 °C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin). | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL3663615
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.