Detailed information for compound 219835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.437 | Formula: C24H34INO2
  • H donors: 0 H acceptors: 1 LogP: 6.31 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(c1ccccc1)(c1ccccc1)C(=O)OCC[N+](CC)(CC)C.[I-]
  • InChi: 1S/C24H34NO2.HI/c1-5-18-24(21-14-10-8-11-15-21,22-16-12-9-13-17-22)23(26)27-20-19-25(4,6-2)7-3;/h8-17H,5-7,18-20H2,1-4H3;1H/q+1;/p-1
  • InChiKey: NYXHFJOXFGPQCN-UHFFFAOYSA-M  


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 I, alpha subunit Starlite/ChEMBL 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
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 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 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
Leishmania mexicana calcium channel protein, putative,ion transporter, putative 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
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
Toxoplasma gondii MRP family domain-containing protein 0.0068 1 0.5
Trypanosoma cruzi Protein of unknown function (DUF971), putative 0.0068 1 0.5
Trypanosoma cruzi Protein of unknown function (DUF971), putative 0.0068 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0068 1 0.5
Trypanosoma brucei Protein of unknown function (DUF971), putative 0.0068 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0065 0 0.5
Mycobacterium ulcerans taurine catabolism dioxygenase, TauD 0.0065 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0065 0 0.5
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.0065 0 0.5
Plasmodium falciparum conserved protein, unknown function 0.0068 1 0.5
Mycobacterium tuberculosis Probable dioxygenase 0.0065 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.2 uM Inhibition of binding of Batrachotoxinin [3H]-BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex ChEMBL. 2579237
IC50 (binding) = 4.2 uM Inhibition of binding of Batrachotoxinin [3H]-BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex ChEMBL. 2579237
Inhibition (binding) = 72 % Inhibition of binding of Batrachotoxinin [3H]-BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 microM ChEMBL. 2579237
Inhibition (binding) = 72 % Inhibition of binding of Batrachotoxinin [3H]-BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 microM ChEMBL. 2579237

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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