Detailed information for compound 269175

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.647 | Formula: C28H34N2O2S
  • H donors: 1 H acceptors: 1 LogP: 6.62 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCCCN(/C(=N/CCc2ccccc2)/S)CCc2ccccc2)ccc1O
  • InChi: 1S/C28H34N2O2S/c1-32-27-22-25(15-16-26(27)31)14-8-9-20-30(21-18-24-12-6-3-7-13-24)28(33)29-19-17-23-10-4-2-5-11-23/h2-7,10-13,15-16,22,31H,8-9,14,17-21H2,1H3,(H,29,33)
  • InChiKey: YJMKVUMKKDDYAX-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
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References

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
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0062 0.0062
Leishmania major eukaryotic initiation factor 4a, putative 0.0052 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0052 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0052 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0052 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0052 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0052 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0052 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0052 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0052 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0052 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0052 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0052 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0052 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0052 1 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0062 0.0062
Plasmodium falciparum eukaryotic initiation factor 4A 0.0052 1 0.5
Schistosoma mansoni transient receptor potential channel 0.0004 0.0062 0.0062
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0052 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0052 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0052 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0052 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0052 1 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0004 0.0062 0.0062
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0062 0.0062
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0052 1 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0004 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0004 0.0062 0.0062
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0052 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 uM Agonist activity towards vanilloid receptor was tested in [Ca2+] influx assay by using neonatal rat culture spinal sensory neurons (NE=Not effective at 30 uM) ChEMBL. 12639539
IC50 (functional) = 6.1 nM Antagonistic activity against vanilloid receptor as concentration to reduce the response to 0.5 mM capsaicin by 50% from neonatal rat culture spinal sensory neurons using [Ca2+] -influx assay ChEMBL. 12639539
IC50 (functional) = 6.1 nM Antagonistic activity against vanilloid receptor as concentration to reduce the response to 0.5 mM capsaicin by 50% from neonatal rat culture spinal sensory neurons using [Ca2+] -influx assay ChEMBL. 12639539

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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