Detailed information for compound 146138

Basic information

Technical information
  • TDR Targets ID: 146138
  • Name: 2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl )-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
  • MW: 413.351 | Formula: C22H25BrN2O
  • H donors: 0 H acceptors: 1 LogP: 4.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CC(=O)N1CCc2c(C1CN1CCCC1)cccc2
  • InChi: 1S/C22H25BrN2O/c23-19-9-7-17(8-10-19)15-22(26)25-14-11-18-5-1-2-6-20(18)21(25)16-24-12-3-4-13-24/h1-2,5-10,21H,3-4,11-16H2
  • InChiKey: CKUAYOQADHCCJL-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(4-bromophenyl)-1-[1-(1-pyrrolidinylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
  • 2-(4-bromophenyl)-1-[1-(pyrrolidinomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

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
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0194 0.4072 1
Entamoeba histolytica transketolase, putative 0.0194 0.4072 1
Chlamydia trachomatis transketolase 0.0194 0.4072 1
Onchocerca volvulus 0.0071 0 0.5
Mycobacterium ulcerans transketolase 0.0194 0.4072 1
Schistosoma mansoni hypothetical protein 0.0373 1 1
Toxoplasma gondii transketolase 0.0194 0.4072 1
Entamoeba histolytica transketolase, putative 0.0194 0.4072 1
Plasmodium vivax transketolase, putative 0.0123 0.173 1
Schistosoma mansoni hypothetical protein 0.0373 1 1
Wolbachia endosymbiont of Brugia malayi transketolase 0.0194 0.4072 1
Trichomonas vaginalis transketolase, putative 0.0194 0.4072 1
Loa Loa (eye worm) transcription factor SMAD2 0.0143 0.2401 0.4126
Echinococcus granulosus transketolase 0.0194 0.4072 0.3243
Echinococcus multilocularis transketolase 0.0194 0.4072 0.3243
Treponema pallidum transketolase 0.0123 0.173 1
Giardia lamblia Transketolase 0.0123 0.173 0.5
Brugia malayi transketolase 0.0194 0.4072 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.4072 1
Echinococcus multilocularis geminin 0.0373 1 1
Trypanosoma cruzi transketolase, putative 0.0194 0.4072 1
Entamoeba histolytica transketolase, putative 0.0194 0.4072 1
Echinococcus multilocularis transketolase 0.0194 0.4072 0.3243
Brugia malayi MH2 domain containing protein 0.0143 0.2401 0.4126
Schistosoma mansoni transketolase 0.0194 0.4072 0.3243
Echinococcus granulosus transketolase 0.0194 0.4072 0.3243
Trypanosoma brucei transketolase, putative 0.0194 0.4072 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0194 0.4072 1
Leishmania major transketolase 0.0194 0.4072 1
Schistosoma mansoni transketolase 0.0194 0.4072 0.3243
Trypanosoma cruzi transketolase, putative 0.0194 0.4072 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.2401 0.4126
Entamoeba histolytica transketolase, putative 0.0123 0.173 0.1768
Plasmodium falciparum transketolase 0.0123 0.173 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.07 uM kg-1 In vivo antinociceptive activity using mouse tail flick test, subcutaneous administration ChEMBL. 1652025
ED50 (functional) = 0.07 uM kg-1 In vivo antinociceptive activity using mouse tail flick test, subcutaneous administration ChEMBL. 1652025

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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