Detailed information for compound 100190

Basic information

Technical information
  • TDR Targets ID: 100190
  • Name: N-[(5-methoxy-1H-indol-3-yl)methyl]propanamid e
  • MW: 232.278 | Formula: C13H16N2O2
  • H donors: 2 H acceptors: 1 LogP: 1.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)NCc1c[nH]c2c1cc(OC)cc2
  • InChi: 1S/C13H16N2O2/c1-3-13(16)15-8-9-7-14-12-5-4-10(17-2)6-11(9)12/h4-7,14H,3,8H2,1-2H3,(H,15,16)
  • InChiKey: MCZQJBLZSZBPOC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(5-methoxy-1H-indol-3-yl)methyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0209 0.0209
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.5496 0.4306
Entamoeba histolytica recQ family helicase, putative 0.002 0.5496 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.5496 0.4306
Loa Loa (eye worm) hypothetical protein 0.0028 1 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.5496 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0028 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.5496 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.5496 0.3655
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.2902 0.2751
Echinococcus granulosus bloom syndrome protein 0.002 0.5496 0.4306
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.5496 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.972 0.9714
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0209 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.1811 0.1636
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.5496 0.5
Schistosoma mansoni lamin 0.0028 1 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.5496 0.54
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 1 1
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.5496 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.5496 0.5
Onchocerca volvulus 0.0028 1 0.5
Echinococcus granulosus lamin dm0 0.0028 1 1
Loa Loa (eye worm) intermediate filament protein 0.0028 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.5496 1
Schistosoma mansoni DNA helicase recq5 0.002 0.5496 0.5496
Loa Loa (eye worm) hypothetical protein 0.002 0.5496 0.54
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.5496 0.5
Echinococcus granulosus lamin 0.0028 1 1
Echinococcus multilocularis lamin dm0 0.0028 1 1
Echinococcus granulosus intermediate filament protein 0.0028 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.1811 0.1636
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.5496 0.3655
Loa Loa (eye worm) RecQ helicase 0.002 0.5496 0.54
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.5496 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.5496 0.5
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.5496 0.5
Brugia malayi Bloom's syndrome protein homolog 0.002 0.5496 0.3655
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.5496 0.4306
Loa Loa (eye worm) hypothetical protein 0.001 0.0209 0.0000000045414
Schistosoma mansoni DNA helicase recq1 0.002 0.5496 0.5496
Echinococcus multilocularis musashi 0.0028 1 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.5496 0.4306
Schistosoma mansoni lamin 0.0028 1 1
Onchocerca volvulus 0.0028 1 0.5
Echinococcus multilocularis lamin 0.0028 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.209 0.1921
Schistosoma mansoni intermediate filament proteins 0.0028 1 1
Echinococcus multilocularis bloom syndrome protein 0.002 0.5496 0.4306
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0209 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0209 0.0381
Entamoeba histolytica recQ family DNA helicase 0.001 0.0209 0.0381

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibitory activity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin as radiolabelled ligand ChEMBL. 9207940
IC50 (binding) > 10000 nM Inhibitory activity against melatonin receptor in the quail optica tecta using 2-[125] iodomelatonin as radiolabelled ligand ChEMBL. 9207940

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.