Detailed information for compound 331403

Basic information

Technical information
  • TDR Targets ID: 331403
  • Name: 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-2,2- dimethyl-3,4-dihydro-1H-isoquinolin-2-ium iod ide
  • MW: 473.775 | Formula: C20H25ClINO2
  • H donors: 0 H acceptors: 0 LogP: 5.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CC1c2c(Cl)cccc2CC[N+]1(C)C.[I-]
  • InChi: 1S/C20H25ClNO2.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: XGRTWIUDASITLZ-UHFFFAOYSA-M  

Network

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Synonyms

  • 8-chloro-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 multilocularis small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Echinococcus granulosus 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
Echinococcus multilocularis tumor protein p63 0.0341 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.019 0.4811 0.4664
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0274 0.5
Echinococcus granulosus small conductance calcium activated potassium 0.019 0.4811 0.4664
Schistosoma mansoni calcium-activated potassium channel 0.019 0.4811 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.0274 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0274 0.0403
Brugia malayi follicle stimulating hormone receptor 0.0234 0.6315 0.974
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.014 0.0216
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.6484 0.6384
Loa Loa (eye worm) hypothetical protein 0.005 0.0014 0.0021
Schistosoma mansoni hypothetical protein 0.019 0.4811 1
Onchocerca volvulus 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1221 0.1883
Brugia malayi hypothetical protein 0.0239 0.6484 1
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.6484 0.6384
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0274 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.4811 0.742
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0014 0.0021
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0234 0.6315 0.974
Loa Loa (eye worm) hypothetical protein 0.0095 0.1557 0.2401
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.4492 0.9339
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.0274 0.057
Loa Loa (eye worm) hypothetical protein 0.0239 0.6484 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.0274 0.5

Activities

Activity type Activity value Assay description Source Reference
Displacement (binding) = 23 % Displacement of [125I]-apamin from calcium-activated potassium (SK) channels of rat cortex at 10 uM ChEMBL. 16033276
Displacement (binding) = 23 % Displacement of [125I]-apamin from calcium-activated potassium (SK) channels of rat cortex at 10 uM ChEMBL. 16033276
IC50 (binding) = 50 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276
IC50 (binding) = 50 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276
Ki (binding) = 9.3 uM Inhibition of [125I]-apamin binding to calcium-activated potassium (SK) channel of rat cortex ChEMBL. 16033276
Ki (binding) = 9.3 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.

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