Detailed information for compound 517467

Basic information

Technical information
  • TDR Targets ID: 517467
  • Name: 6,7-dimethoxy-1-[2-(4-nitrophenyl)ethyl]-1,2, 3,4-tetrahydroisoquinoline
  • MW: 342.389 | Formula: C19H22N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C(NCCc2cc1OC)CCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C19H22N2O4/c1-24-18-11-14-9-10-20-17(16(14)12-19(18)25-2)8-5-13-3-6-15(7-4-13)21(22)23/h3-4,6-7,11-12,17,20H,5,8-10H2,1-2H3
  • InChiKey: QICYNYJEXJNVOR-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
Giardia lamblia Elongation factor 1-alpha 0.0012 1 1
Echinococcus multilocularis g1 to s phase transition protein 0.0002 0.0301 0.0301
Leishmania major elongation factor 1-alpha 0.0012 1 1
Echinococcus multilocularis elongation factor tu (ef tu) 0.0002 0.0301 0.0301
Giardia lamblia Elongation factor 1-alpha 0.0012 1 1
Wolbachia endosymbiont of Brugia malayi elongation factor Tu 0.0002 0.0301 0.5
Trichomonas vaginalis elongation factor 1-alpha, putative 0.0011 0.9691 0.9691
Mycobacterium leprae PROBABLE IRON-REGULATED ELONGATION FACTOR TU TUF (EF-TU) 0.0002 0.0301 0.5
Leishmania major elongation factor 1-alpha 0.0012 1 1
Leishmania major elongation factor 1-alpha 0.0012 1 1
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 0.9991 0.9991
Loa Loa (eye worm) elongation factor Tu1 0.0002 0.0301 0.0301
Schistosoma mansoni hypothetical protein 0.0002 0.0301 0.0301
Onchocerca volvulus 0.0012 1 0.5
Leishmania major elongation factor 1-alpha 0.0012 1 1
Echinococcus granulosus elongation factor 1 alpha 0.0012 1 1
Treponema pallidum elongation factor Tu 0.0002 0.0301 0.5
Plasmodium vivax elongation factor Tu, mitochondrial precursor, putative 0.0002 0.0301 0.0301
Schistosoma mansoni elongation factor tu (ef-tu) 0.0002 0.0301 0.0301
Trichomonas vaginalis sulfate adenylyltransferase subunit, putative 0.0002 0.0301 0.0301
Echinococcus multilocularis elongation factor 1 alpha 0.0012 1 1
Loa Loa (eye worm) elongation factor 1-alpha 0.0012 1 1
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 1 1
Plasmodium falciparum elongation factor 1-alpha 0.0012 1 1
Schistosoma mansoni elongation factor tu (ef-tu) 0.0002 0.0301 0.0301
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 1 1
Onchocerca volvulus 0.0012 1 0.5
Leishmania major elongation factor 1-alpha 0.0012 1 1
Plasmodium falciparum elongation factor Tu, putative 0.0002 0.0301 0.0301
Trypanosoma brucei EF-1-alpha 0.0002 0.0301 0.0301
Echinococcus granulosus g1 to s phase transition protein 0.0002 0.0301 0.0301
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 1 1
Leishmania major elongation factor 1-alpha 0.0012 1 1
Mycobacterium ulcerans elongation factor Tu 0.0002 0.0301 0.5
Schistosoma mansoni elongation factor 1-alpha (ef-1-alpha) 0.0012 1 1
Entamoeba histolytica elongation factor 1-alpha 1 0.0012 1 1
Leishmania major elongation factor 1-alpha 0.0012 1 1
Trypanosoma brucei elongation factor 1-alpha 0.0012 1 1
Loa Loa (eye worm) elongation factor Tu domain-containing protein 0.0002 0.0301 0.0301
Schistosoma mansoni elongation factor 1-alpha (ef-1-alpha) 0.0002 0.0292 0.0292
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 1 1
Toxoplasma gondii elongation factor tu, apicoplast, putative 0.0002 0.0301 0.0301
Toxoplasma gondii elongation factor 1-alpha (EF-1-ALPHA), putative 0.0012 1 1
Entamoeba histolytica elongation factor 1-alpha 1 0.0012 1 1
Echinococcus granulosus elongation factor tu ef tu 0.0002 0.0301 0.0301
Trypanosoma brucei elongation factor 1-alpha 0.0012 1 1
Trichomonas vaginalis elongation factor 1-alpha, putative 0.0012 1 1
Trypanosoma brucei elongation factor 1-alpha 0.0012 1 1
Wolbachia endosymbiont of Brugia malayi elongation factor Tu 0.0002 0.0301 0.5
Toxoplasma gondii elongation factor 1-alpha (EF-1-ALPHA), putative 0.0012 1 1
Loa Loa (eye worm) eukaryotic translation elongation factor 1A 0.0012 1 1
Brugia malayi elongation factor Tu homologue precursor 0.0002 0.0301 0.0301
Trichomonas vaginalis translation factor, putative 0.0012 0.9991 0.9991
Brugia malayi Elongation factor Tu C-terminal domain containing protein 0.0002 0.0301 0.0301
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 1 1
Plasmodium vivax elongation factor 1-alpha, putative 0.0012 1 1
Toxoplasma gondii elongation factor Tu, putative 0.0002 0.0301 0.0301
Chlamydia trachomatis elongation factor Tu 0.0002 0.0301 0.5
Plasmodium falciparum elongation factor 1-alpha 0.0012 1 1
Leishmania major elongation factor Tu, putative 0.0002 0.0301 0.0301
Brugia malayi elongation factor 1-alpha (EF-1-alpha) 0.0012 1 1
Plasmodium falciparum elongation factor Tu 0.0002 0.0301 0.0301
Trichomonas vaginalis translation factor, putative 0.0012 1 1
Entamoeba histolytica elongation factor 1-alpha 1 0.0012 1 1
Trypanosoma cruzi elongation factor 1-alpha, putative 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 46.2 uM Cytotoxicity against human C8166 cells after 72 hrs by MTT method ChEMBL. 18316190
CC50 (ADMET) = 46.2 uM Cytotoxicity against human C8166 cells after 72 hrs by MTT method ChEMBL. 18316190
EC50 (functional) = 60.1 uM Antiviral activity against HIV1 3B in C8166 cells by syncytium reduction assay ChEMBL. 18316190
Ratio CC50/EC50 (functional) = 7.7 Selectivity index, ratio of CC50 for C8166 cells to EC50 for HIV1 3B ChEMBL. 18316190

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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