Detailed information for compound 33955

Basic information

Technical information
  • TDR Targets ID: 33955
  • Name: 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquin oline
  • MW: 273.35 | Formula: C15H15NO2S
  • H donors: 1 H acceptors: 2 LogP: 2.12 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1ccc2c(c1)CNCC2)c1ccccc1
  • InChi: 1S/C15H15NO2S/c17-19(18,14-4-2-1-3-5-14)15-7-6-12-8-9-16-11-13(12)10-15/h1-7,10,16H,8-9,11H2
  • InChiKey: RFUAYXROQMBXQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(phenylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
  • 7-besyl-1,2,3,4-tetrahydroisoquinoline
  • 7-phenylsulfonyl-1,2,3,4-tetrahydroisoquinoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Phenylethanolamine N-methyltransferase 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
Onchocerca volvulus Putative Werner syndrome ATP-dependent helicase homolog 1 Phenylethanolamine N-methyltransferase   283 aa 254 aa 27.2 %
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 245 aa 26.5 %
Brugia malayi NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 254 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0139 0 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0236 0.1704 0.1704
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0333 0.34 0.34
Giardia lamblia Rab geranylgeranyltransferase 0.0542 0.704 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0542 0.704 0.7031
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.014 0.0028 0.0028
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0236 0.1704 0.1704
Giardia lamblia Prenyltransferase 0.0236 0.1704 0.2421
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0236 0.1704 0.2421
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.014 0.0028 0.0167
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.014 0.0028 0.0167
Onchocerca volvulus 0.014 0.0028 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0542 0.704 0.704
Leishmania major protein farnesyltransferase alpha subunit, putative 0.014 0.0028 0.0167
Loa Loa (eye worm) hypothetical protein 0.0333 0.34 0.34
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0542 0.704 0.704
Trypanosoma cruzi protein farnesyltransferase, putative 0.0236 0.1704 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.014 0.0028 0.0028
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0236 0.1704 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0711 1 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.014 0.0028 0.0167
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.014 0.0028 0.0028
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0236 0.1704 0.1704
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0401 0.4586 0.4586
Toxoplasma gondii hypothetical protein 0.0401 0.4586 1
Leishmania major farnesyltransferase beta subunit 0.0236 0.1704 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0236 0.1704 0.1704
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0711 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0542 0.704 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.014 0.0028 0.0167
Toxoplasma gondii hypothetical protein 0.014 0.0028 0.0062
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.0028 0.0167
Trypanosoma cruzi protein farnesyltransferase, putative 0.0236 0.1704 1
Giardia lamblia Rab geranylgeranyltransferase 0.014 0.0028 0.004
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0542 0.704 0.704
Trypanosoma brucei hypothetical protein, conserved 0.014 0.0028 0.0167
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0711 1 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0333 0.34 0.34
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.014 0.0028 0.004
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0236 0.1704 0.1704
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.014 0.0028 0.0167
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.014 0.0028 0.0028
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0542 0.704 0.704
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0236 0.1704 0.3716
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.014 0.0028 0.0028
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0236 0.1704 0.1704
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0542 0.704 0.704
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0542 0.704 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0711 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0236 0.1704 0.1704
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0236 0.1704 0.168
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0236 0.1704 0.1704
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.014 0.0028 0.0028
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.014 0.0028 0.004
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0236 0.1704 0.2421
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0236 0.1704 0.1704
Loa Loa (eye worm) hypothetical protein 0.0333 0.34 0.34
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0711 1 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0236 0.1704 0.1704
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0711 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.0028 0.0167
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0542 0.704 0.704
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.014 0.0028 0.0028
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0711 1 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0542 0.704 0.704
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0542 0.704 0.704
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.014 0.0028 0.0167
Loa Loa (eye worm) hypothetical protein 0.0542 0.704 0.704
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0236 0.1704 0.1704

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.67 Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor ChEMBL. 10091706
Ki (binding) = 4.85 Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 10091706
Ki (binding) = 14 uM In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 9888838
Ki (binding) = 14 uM In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 9888838
Ki (binding) = 21 uM In vitro inhibitory activity against Alpha-2 adrenergic receptor using [3H]-clonidine as radioligand in male Sparague-Dawley rats ChEMBL. 9888838
Ki (binding) = 21 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ki (binding) = 21 uM In vitro inhibitory activity against Alpha-2 adrenergic receptor using [3H]-clonidine as radioligand in male Sparague-Dawley rats ChEMBL. 9888838
Ki (binding) = 21 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ki (binding) = 23 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 23 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Log Ki (binding) = 4.67 Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor ChEMBL. 10091706
Log Ki (binding) = 4.85 Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 10091706
Selectivity (binding) = 1.5 Binding selectivity against PNMT and alpha2-adrenoceptors, measured as a ratio of respective in vitro Ki's. ChEMBL. 9888838
Selectivity ratio (binding) = 1.1 Selectivity for human PNMT over rat Adrenergic alpha2 receptor ChEMBL. 16942016

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

3 literature references were collected for this gene.

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