Detailed information for compound 516837
Basic information
Technical information
- Name: Unnamed compound
- MW: 310.37 | Formula: C17H14N2O2S
-
H donors: 0
H acceptors: 2
LogP: 3.78
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1cc2n(c1)cc(nc2C#Cc1ccsc1)C
- InChi: 1S/C17H14N2O2S/c1-3-21-17(20)14-8-16-15(5-4-13-6-7-22-11-13)18-12(2)9-19(16)10-14/h6-11H,3H2,1-2H3
- InChiKey: FEMLPSXXWBIURG-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glutamate receptor, metabotropic 5 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Echinococcus multilocularis | metabotropic glutamate receptor 5 | 0.006 | 0.8806 | 0.8806 |
| Trypanosoma cruzi | DNA ligase I, putative | 0.0025 | 0.2407 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0067 | 1 | 1 |
| Entamoeba histolytica | DNA ligase, putative | 0.0025 | 0.2407 | 1 |
| Brugia malayi | metabotropic glutamate receptor type 2 | 0.0024 | 0.2162 | 0.2162 |
| Toxoplasma gondii | exonuclease III APE | 0.002 | 0.1428 | 0.593 |
| Loa Loa (eye worm) | hypothetical protein | 0.0013 | 0.0098 | 0.0098 |
| Schistosoma mansoni | metabotropic glutamate receptor | 0.0041 | 0.5292 | 0.5292 |
| Mycobacterium ulcerans | ATP-dependent DNA ligase | 0.0025 | 0.2407 | 1 |
| Leishmania major | DNA ligase I, putative | 0.0025 | 0.2407 | 1 |
| Loa Loa (eye worm) | glutamate receptor | 0.0049 | 0.6742 | 0.6742 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.002 | 0.1428 | 0.5 |
| Echinococcus multilocularis | metabotropic glutamate receptor 2 | 0.0041 | 0.5292 | 0.5292 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.002 | 0.1428 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.002 | 0.1428 | 0.5 |
| Echinococcus multilocularis | DNA ligase 1 | 0.0025 | 0.2407 | 0.2407 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.002 | 0.1428 | 0.1428 |
| Schistosoma mansoni | metabotropic glutamate receptor 2 3 (mglur group 2) | 0.0056 | 0.7966 | 0.7966 |
| Schistosoma mansoni | ap endonuclease | 0.002 | 0.1428 | 0.1428 |
| Schistosoma mansoni | metabotropic glutamate receptor | 0.0024 | 0.2162 | 0.2162 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.002 | 0.1428 | 0.1428 |
| Plasmodium falciparum | DNA ligase I | 0.0025 | 0.2407 | 1 |
| Plasmodium vivax | DNA ligase I, putative | 0.0025 | 0.2407 | 1 |
| Brugia malayi | TAR-binding protein | 0.0067 | 1 | 1 |
| Trypanosoma cruzi | DNA ligase I, putative | 0.0025 | 0.2407 | 1 |
| Echinococcus granulosus | DNA ligase 1 | 0.0025 | 0.2407 | 0.2407 |
| Trypanosoma brucei | DNA ligase I, putative | 0.0025 | 0.2407 | 1 |
| Brugia malayi | metabotropic glutamate receptor subtype 5a (mGluR5a), putative | 0.0044 | 0.5902 | 0.5902 |
| Echinococcus granulosus | tar DNA binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | DNA ligase I | 0.0025 | 0.2407 | 0.2407 |
| Schistosoma mansoni | DNA ligase I | 0.0025 | 0.2407 | 0.2407 |
| Loa Loa (eye worm) | glutamate receptor | 0.0019 | 0.1322 | 0.1322 |
| Trichomonas vaginalis | DNA ligase IV, putative | 0.0025 | 0.2407 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.002 | 0.1428 | 0.1428 |
| Loa Loa (eye worm) | DNA ligase | 0.0025 | 0.2407 | 0.2407 |
| Echinococcus granulosus | metabotropic glutamate receptor 5 | 0.006 | 0.8806 | 0.8806 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.002 | 0.1428 | 0.1428 |
| Giardia lamblia | DNA ligase | 0.0025 | 0.2407 | 1 |
| Onchocerca volvulus | DNA ligase 3 homolog | 0.0012 | 0 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | receptor family ligand binding region containing protein | 0.0013 | 0.0098 | 0.0098 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.002 | 0.1428 | 0.1428 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.8806 | 0.8806 |
| Brugia malayi | Metabotropic glutamate receptor precursor. | 0.0049 | 0.6742 | 0.6742 |
| Toxoplasma gondii | DNA ligase 1, putative | 0.0025 | 0.2407 | 1 |
| Brugia malayi | Receptor family ligand binding region containing protein | 0.0013 | 0.0098 | 0.0098 |
| Brugia malayi | DNA ligase | 0.0025 | 0.2407 | 0.2407 |
| Echinococcus granulosus | metabotropic glutamate receptor 2 | 0.0041 | 0.5292 | 0.5292 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | metabotropic GABA-B receptor subtype 2 | 0.0013 | 0.0098 | 0.0098 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 8.1 | Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR | ChEMBL. | 18304814 |
| Log IC50 (functional) | = 8.1 | Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR | ChEMBL. | 18304814 |
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
No external resources registered for this compound
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.