Detailed information for compound 322227

Basic information

Technical information
  • TDR Targets ID: 322227
  • Name: N-[3-[2-(4-phenylbutyl)-1-benzofuran-4-yl]pro pyl]butanamide
  • MW: 377.519 | Formula: C25H31NO2
  • H donors: 1 H acceptors: 1 LogP: 6.24 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)NCCCc1cccc2c1cc(o2)CCCCc1ccccc1
  • InChi: 1S/C25H31NO2/c1-2-10-25(27)26-18-9-15-21-14-8-17-24-23(21)19-22(28-24)16-7-6-13-20-11-4-3-5-12-20/h3-5,8,11-12,14,17,19H,2,6-7,9-10,13,15-16,18H2,1H3,(H,26,27)
  • InChiKey: MJMKBQJFOJZMIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[2-(4-phenylbutyl)benzofuran-4-yl]propyl]butanamide
  • N-[3-[2-(4-phenylbutyl)-4-benzofuranyl]propyl]butanamide
  • N-[3-[2-(4-phenylbutyl)benzofuran-4-yl]propyl]butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melatonin receptor 1A Starlite/ChEMBL References
Homo sapiens melatonin receptor 1B 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase 0.0105 0.1246 0.1246
Plasmodium falciparum eukaryotic initiation factor 4A 0.032 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0105 0.1246 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.032 1 1
Echinococcus multilocularis aldo keto reductase 0.0105 0.1246 0.1246
Loa Loa (eye worm) hypothetical protein 0.032 1 1
Echinococcus granulosus aldo keto reductase 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.032 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.032 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.032 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.032 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.032 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Treponema pallidum ATP-dependent RNA helicase 0.032 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase 0.0105 0.1246 0.1246
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.032 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.032 1 1
Plasmodium vivax RNA helicase-1, putative 0.032 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0105 0.1246 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.032 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.032 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.032 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.032 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Echinococcus granulosus hypothetical protein 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase 0.0105 0.1246 0.1246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.1246 0.1246
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.1246 0.1246

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM Inhibition of 2-[125I]-iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A ChEMBL. 15380218
Ki (binding) = 16 nM Inhibition of 2-[125I]-iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A ChEMBL. 15380218
Ki (binding) = 82 nM Inhibition of 2-[125I]-iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B ChEMBL. 15380218
Ki (binding) = 82 nM Inhibition of 2-[125I]-iodomelatonin binding to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B ChEMBL. 15380218

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

1 literature reference was collected for this gene.

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