Detailed information for compound 1997363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.904 | Formula: C18H13ClN4O3S2
  • H donors: 1 H acceptors: 5 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cl)ccc1c1nccc2c1ccc(c2)S(=O)(=O)Nc1ncns1
  • InChi: 1S/C18H13ClN4O3S2/c1-26-16-9-12(19)2-4-15(16)17-14-5-3-13(8-11(14)6-7-20-17)28(24,25)23-18-21-10-22-27-18/h2-10H,1H3,(H,21,22,23)
  • InChiKey: KDAGAYPCEDXKET-UHFFFAOYSA-N  


Substructure search Similarity search

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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4348 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4348 1 1
Onchocerca volvulus 0.4348 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4348 1 0.5
Echinococcus multilocularis thymidylate synthase 0.4348 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.4348 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4348 1 0.5
Echinococcus granulosus thymidylate synthase 0.4348 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4348 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4348 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.4348 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4348 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4348 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4348 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2068 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 122 nM BindingDB_Patents: In Vitro PX Assay. 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to -10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition. ChEMBL. No reference
IC50 (binding) > 30000 nM BindingDB_Patents: In Vitro PX Assay. 293 cells stably transfected with Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of -50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to -120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition. 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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