Detailed information for compound 435013

Basic information

Technical information
  • TDR Targets ID: 435013
  • Name: 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trime thoxy-2-methylisoquinolin-2-ium-1-yl)methyl]p henyl]methyl]isoquinolin-2-ium diiodide
  • MW: 824.484 | Formula: C34H38I2N2O6
  • H donors: 0 H acceptors: 0 LogP: 8.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC)c(OC)cc2c1c(Cc1cccc(c1)Cc1[n+](C)ccc3c1c(OC)c(c(c3)OC)OC)[n+](cc2)C.[I-].[I-]
  • InChi: 1S/C34H38N2O6.2HI/c1-35-14-12-23-19-27(37-3)31(39-5)33(41-7)29(23)25(35)17-21-10-9-11-22(16-21)18-26-30-24(13-15-36(26)2)20-28(38-4)32(40-6)34(30)42-8;;/h9-16,19-20H,17-18H2,1-8H3;2*1H/q+2;;/p-2
  • InChiKey: AALJQFDWFJQILP-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methyl-isoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
  • 6,7,8-trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methyl-1-isoquinolin-2-iumyl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
  • 6,7,8-trimethoxy-2-methyl-1-[3-[(6,7,8-trimethoxy-2-methyl-isoquinolin-2-ium-1-yl)methyl]benzyl]isoquinolin-2-ium diiodide

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
Echinococcus multilocularis inositol monophosphatase 1 0.0035 0.1203 0.0571
Brugia malayi hypothetical protein 0.0122 0.6159 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0643 0.0643
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1437 0.2714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.1674 0.1076
Brugia malayi Heterochromatin protein 1 0.007 0.317 0.5146
Schistosoma mansoni chromobox protein 0.007 0.317 0.2679
Trichomonas vaginalis inositol monophosphatase, putative 0.0035 0.1203 0.1728
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0031 0.0996 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.096 0.096
Echinococcus granulosus chromobox protein 1 0.007 0.317 0.2679
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0043 0.1674 0.1674
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0035 0.1203 0.5
Echinococcus multilocularis chromobox protein 1 0.007 0.317 0.2679
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0035 0.1203 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.6159 0.6159
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.1674 0.1076
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.1605 0.1704
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0035 0.1203 0.1728
Onchocerca volvulus 0.0031 0.096 0.0528
Trichomonas vaginalis chromobox protein, putative 0.007 0.317 1
Brugia malayi chromobox protein homolog 3 0.0039 0.1437 0.2333
Onchocerca volvulus Huntingtin homolog 0.0122 0.6159 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0035 0.1203 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.4074 0.4074
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0035 0.1203 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1437 0.1437
Brugia malayi Inositol-1 0.0035 0.1203 0.1953
Schistosoma mansoni inositol monophosphatase 0.0035 0.1203 0.0571
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1674 0.1076
Schistosoma mansoni hypothetical protein 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.6159 0.6159
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0035 0.1203 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.1674 0.1076
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.1437 0.1398
Schistosoma mansoni chromobox protein 0.007 0.317 0.2679
Brugia malayi intermediate filament protein 0.0025 0.067 0.1087
Echinococcus granulosus inositol monophosphatase 1 0.0035 0.1203 0.0571
Loa Loa (eye worm) inositol-1 0.0035 0.1203 0.1203
Trichomonas vaginalis chromobox protein, putative 0.007 0.317 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.6159 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0035 0.1203 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1674 0.1076
Loa Loa (eye worm) intermediate filament protein 0.0025 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0025 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0095 0.4628 0.4628
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1605 0.3419
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0035 0.1203 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0035 0.1203 0.1728
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0043 0.1674 0.2718
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1437 0.2714
Schistosoma mansoni inositol monophosphatase 0.0035 0.1203 0.0571
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0035 0.1203 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1674 0.1076
Echinococcus multilocularis chromobox protein 1 0.007 0.317 0.2679
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.067 0.1087
Schistosoma mansoni calcium-activated potassium channel 0.019 1 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1605 0.3419
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0031 0.0996 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.067 0.067
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.317 0.317
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.1674 0.1076
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.9475 0.9437
Echinococcus granulosus chromobox protein 1 0.007 0.317 0.2679

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) > 58 % Displacement of [125I]apamin from SK channel in Wistar rat cortex at 10 uM ChEMBL. 17867663
Activity (binding) > 58 % Displacement of [125I]apamin from SK channel in Wistar rat cortex at 10 uM ChEMBL. 17867663
IC50 (binding) = 2.4 uM Blockade of SK channel in Wistar rat brain assessed as inhibition of apamin-sensitive after-hyperpolarisation ChEMBL. 17867663
IC50 (binding) = 2.4 uM Blockade of SK channel in Wistar rat brain assessed as inhibition of apamin-sensitive after-hyperpolarisation ChEMBL. 17867663
Ki (binding) = 23 nM Displacement of [125I]apamin from SK channel in Wistar rat cortex ChEMBL. 17867663
Ki (binding) = 23 nM Displacement of [125I]apamin from SK channel in Wistar rat cortex ChEMBL. 17867663

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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