Detailed information for compound 330861

Basic information

Technical information
  • TDR Targets ID: 330861
  • Name: 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,2-d imethyl-3,4-dihydro-1H-isoquinolin-2-ium iodi de
  • MW: 518.226 | Formula: C20H25BrINO2
  • H donors: 0 H acceptors: 0 LogP: 5.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)CC1c2c(Br)cccc2CC[N+]1(C)C.[I-]
  • InChi: 1S/C20H25BrNO2.HI/c1-22(2)11-10-15-6-5-7-16(21)20(15)17(22)12-14-8-9-18(23-3)19(13-14)24-4;/h5-9,13,17H,10-12H2,1-4H3;1H/q+1;/p-1
  • InChiKey: HSZCYKSFUCWPPX-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 8-bromo-2,2-dimethyl-1-veratryl-3,4-dihydro-1H-isoquinolin-2-ium iodide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Small conductance calcium-activated potassium channel 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
Echinococcus granulosus small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Echinococcus multilocularis small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.019 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0152 0.746 0.746
Trypanosoma brucei glucosidase, putative 0.0039 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0176 0.9087 0.9087
Brugia malayi TAR-binding protein 0.0069 0.1949 0.2145
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0176 0.9087 0.9087
Echinococcus multilocularis small conductance calcium activated potassium 0.019 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.9386 0.9386
Loa Loa (eye worm) TAR-binding protein 0.0069 0.1949 0.1949
Schistosoma mansoni hypothetical protein 0.019 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1949 0.1949
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1949 0.1949
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1949 0.1949
Brugia malayi Glycosyl hydrolases family 31 protein 0.0176 0.9087 1
Onchocerca volvulus 0.0102 0.4163 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.3721 0.3721
Schistosoma mansoni calcium-activated potassium channel 0.019 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0069 0.1949 0.1949
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0069 0.1949 0.1949
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.9087 0.9087
Loa Loa (eye worm) RNA binding protein 0.0069 0.1949 0.1949
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.1949 0.2145
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Brugia malayi RNA binding protein 0.0069 0.1949 0.2145
Schistosoma mansoni alpha-glucosidase 0.0152 0.746 0.746
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1949 0.1949
Loa Loa (eye worm) hypothetical protein 0.0085 0.3074 0.3074
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.9087 0.9087
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1949 0.1949
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.1949 0.1949
Leishmania major alpha glucosidase II subunit, putative 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Displacement (binding) = 26 % Displacement of [125I]-apamin from calcium-activated potassium (SK) channels of rat cortex at 10 uM ChEMBL. 16033276
Displacement (binding) = 26 % Displacement of [125I]-apamin from calcium-activated potassium (SK) channels of rat cortex at 10 uM ChEMBL. 16033276
IC50 (binding) = 35.2 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276
IC50 (binding) = 35.2 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276
Ki (binding) = 6.8 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276
Ki (binding) = 6.8 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276

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.