Detailed information for compound 158549

Basic information

Technical information
  • TDR Targets ID: 158549
  • Name: [3-(2-dimethylaminoethyl)-5-methoxyindol-1-yl ]-phenylmethanone
  • MW: 322.401 | Formula: C20H22N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)c1ccccc1
  • InChi: 1S/C20H22N2O2/c1-21(2)12-11-16-14-22(20(23)15-7-5-4-6-8-15)19-10-9-17(24-3)13-18(16)19/h4-10,13-14H,11-12H2,1-3H3
  • InChiKey: JQCCQHBMYRBHBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(2-dimethylaminoethyl)-5-methoxy-indol-1-yl]-phenyl-methanone
  • [3-(2-dimethylaminoethyl)-5-methoxy-1-indolyl]-phenylmethanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
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
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0299 0.2668 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0299 0.2668 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0042 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0299 0.2668 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0042 0 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0042 0 0.5
Plasmodium falciparum ornithine aminotransferase 0.0042 0 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0042 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0299 0.2668 1
Mycobacterium ulcerans hypothetical protein 0.0299 0.2668 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0042 0 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0299 0.2668 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.6 Binding affinity for human 5-hydroxytryptamine 6 receptor ChEMBL. 15974573
Ki (binding) = 18 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12825922
Ki (binding) = 18 nM Binding affinity against 5 Hydroxy tryptamine 6 receptor ChEMBL. 15745826
Ki (binding) = 18 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12825922
Ki (binding) = 18 nM Binding affinity against 5 Hydroxy tryptamine 6 receptor ChEMBL. 15745826
Ki (binding) = 25 nM Binding affinity as displacement of [3H]-5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells. ChEMBL. 11689074
Ki (binding) = 25 nM Binding affinity as displacement of [3H]-5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells. ChEMBL. 11689074

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

4 literature references were collected for this gene.

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