Detailed information for compound 62475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 688.667 | Formula: C30H48Br2N4S2
  • H donors: 4 H acceptors: 0 LogP: 6.42 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1cccc(c1)CNCCCCCCNCCSSCCNCCCCCCNCc1cccc(c1)Br
  • InChi: 1S/C30H48Br2N4S2/c31-29-13-9-11-27(23-29)25-35-17-7-3-1-5-15-33-19-21-37-38-22-20-34-16-6-2-4-8-18-36-26-28-12-10-14-30(32)24-28/h9-14,23-24,33-36H,1-8,15-22,25-26H2
  • InChiKey: LYYFTEIEWPZSCY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.4088 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Mycobacterium ulcerans hypothetical protein 0.0164 0.3761 1
Plasmodium vivax RNA helicase-1, putative 0.0171 0.4088 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0171 0.4088 0.4088
Mycobacterium ulcerans hypothetical protein 0.0164 0.3761 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0171 0.4088 1
Echinococcus multilocularis solute carrier family 5 0.0306 1 1
Schistosoma mansoni inositol transporter 0.0306 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Brugia malayi eukaryotic initiation factor 4A 0.0171 0.4088 1
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.8951 1
Schistosoma mansoni inositol transporter 0.0306 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0171 0.4088 0.4088
Leishmania major eukaryotic initiation factor 4a, putative 0.0171 0.4088 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0171 0.4088 0.5
Echinococcus granulosus solute carrier family 5 0.0306 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0171 0.4088 0.4088
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0171 0.4088 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.0306 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0164 0.3761 0.7772
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0171 0.4088 0.063
Mycobacterium tuberculosis Conserved protein 0.0164 0.3761 0.7772
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.8951 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0171 0.4088 0.5
Mycobacterium leprae conserved hypothetical protein 0.0164 0.3761 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0306 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0171 0.4088 0.4088
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0171 0.4088 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0171 0.4088 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0306 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0306 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0171 0.4088 0.4088
Echinococcus granulosus eukaryotic initiation factor 4A 0.0171 0.4088 0.4088
Leishmania major eukaryotic initiation factor 4a, putative 0.0171 0.4088 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.8951 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.8951 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.8951 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0171 0.4088 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 58 % Antagonistic blocking activity at alpha adrenergic receptor by NE induced contractions of the epididymal portion of isolated rat vas deferens at the dose of 20 microM ChEMBL. 2999398
Activity (functional) = 58 % Antagonistic blocking activity at alpha adrenergic receptor by NE induced contractions of the epididymal portion of isolated rat vas deferens at the dose of 20 microM ChEMBL. 2999398

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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