Detailed information for compound 371944

Basic information

Technical information
  • TDR Targets ID: 371944
  • Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimeth oxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2 -ium iodide
  • MW: 529.408 | Formula: C23H32INO5
  • H donors: 0 H acceptors: 0 LogP: 4.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)CC1c2c(CC[N+]1(C)C)cc(c(c2OC)OC)OC.[I-]
  • InChi: 1S/C23H32NO5.HI/c1-24(2)11-10-16-14-20(27-5)22(28-6)23(29-7)21(16)17(24)12-15-8-9-18(25-3)19(13-15)26-4;/h8-9,13-14,17H,10-12H2,1-7H3;1H/q+1;/p-1
  • InChiKey: HEPFPUQATOXWDY-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 6,7,8-trimethoxy-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
Onchocerca volvulus 0.0193 0.6118 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.0083 0.007
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.1345 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.4638 1
Schistosoma mansoni alpha-glucosidase 0.0147 0.4547 0.7561
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.1345 0.2187
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0814 0.0814
Brugia malayi hypothetical protein 0.0029 0.052 0.0969
Treponema pallidum fructose-bisphosphate aldolase 0.0307 1 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0044 0.1019 0.1698
Brugia malayi Muscleblind-like protein 0.0157 0.4875 0.9094
Trypanosoma brucei glucosidase, putative 0.0038 0.0814 0.6052
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0015 0.0041 0.0069
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.1345 0.1345
Echinococcus multilocularis muscleblind protein 1 0.0157 0.4875 0.8111
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0814 0.0814
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0814 0.5927
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0015 0.0041 0.0306
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0024 0.0349 0.0516
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.1345 0.1309
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.1345 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0083 0.007
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.4875 0.8124
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0814 0.0814
Brugia malayi MAP kinase sur-1 0.0054 0.1345 0.2508
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1305 0.2175
Onchocerca volvulus 0.0024 0.0349 0.057
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0739 0.1379
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0814 0.6052
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0083 0.007
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0814 0.0814
Echinococcus multilocularis small conductance calcium activated potassium 0.019 0.6001 1
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0814 0.6052
Schistosoma mansoni hypothetical protein 0.0017 0.0083 0.007
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.1345 0.2187
Schistosoma mansoni hypothetical protein 0.0029 0.052 0.0803
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0814 0.0814
Entamoeba histolytica hypothetical protein 0.0029 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.0085 0.2434 0.4056
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0814 0.1296
Giardia lamblia Fructose-bisphosphate aldolase 0.0307 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0814 0.0814
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.0349 0.0516
Brugia malayi Glycosyl hydrolases family 31 protein 0.0171 0.5361 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0814 0.0814
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.1345 1
Entamoeba histolytica hypothetical protein 0.0029 0.052 0.052
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.005 0.1227 0.199
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0814 0.1296
Schistosoma mansoni alpha-glucosidase 0.0147 0.4547 0.7561
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.005 0.1227 0.199
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.005 0.1227 0.199
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0044 0.1019 0.1641
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.005 0.1227 0.199
Loa Loa (eye worm) hypothetical protein 0.0024 0.0349 0.0582
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.1345 0.2187
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.4638 0.5
Trichomonas vaginalis set domain proteins, putative 0.0193 0.6118 0.6118
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0792 0.126
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.1345 0.2241
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0814 0.0814
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0037 0.0792 0.1477
Plasmodium vivax SET domain protein, putative 0.0024 0.0349 1
Entamoeba histolytica hypothetical protein 0.0029 0.052 0.052
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0029 0.052 0.0803
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.0349 0.0516
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.1345 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0792 0.126
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0083 0.007
Loa Loa (eye worm) hypothetical protein 0.019 0.6001 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.1345 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.1345 0.2187
Schistosoma mansoni calcium-activated potassium channel 0.019 0.6001 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0792 0.126
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0015 0.0041 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0029 0.052 0.0803
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0015 0.0041 0.0041
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0814 0.0814
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1305 0.2435
Schistosoma mansoni hypothetical protein 0.0017 0.0083 0.007
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0015 0.0041 0.0306
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.1345 0.2187
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.5361 0.8926
Echinococcus multilocularis muscleblind protein 0.0157 0.4875 0.8111
Onchocerca volvulus 0.0099 0.2897 0.4735
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.005 0.1227 0.1191
Schistosoma mansoni hypothetical protein 0.0017 0.0083 0.007
Loa Loa (eye worm) hypothetical protein 0.005 0.1227 0.2045
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.005 0.1227 0.199
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.017 0.5317 0.8861
Schistosoma mansoni hypothetical protein 0.0036 0.0739 0.1172
Echinococcus granulosus small conductance calcium activated potassium 0.019 0.6001 1
Trichomonas vaginalis ap endonuclease, putative 0.0015 0.0041 0.0041
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0044 0.1019 0.1901
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0814 0.0814
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.0318 0.0465
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.3799 0.6331
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0792 0.126
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.5361 0.8926
Echinococcus granulosus GPCR family 2 0.0017 0.0083 0.007
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0015 0.0041 0.0306
Schistosoma mansoni transcription factor LCR-F1 0.0029 0.052 0.0803
Loa Loa (eye worm) hypothetical protein 0.0052 0.1305 0.2175
Brugia malayi MH2 domain containing protein 0.0125 0.3799 0.7087
Loa Loa (eye worm) hypothetical protein 0.0017 0.0083 0.0138
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0044 0.1019 0.1641
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0083 0.007
Echinococcus granulosus muscleblind protein 0.0157 0.4875 0.8111
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0814 0.1518
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.1345 0.1345
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0814 0.0814
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.1345 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Schistosoma mansoni hypothetical protein 0.019 0.6001 1
Trypanosoma brucei protein kinase, putative 0.0054 0.1345 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0814 0.1356
Brugia malayi exodeoxyribonuclease III family protein 0.0015 0.0041 0.0077
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0083 0.0138
Entamoeba histolytica hypothetical protein 0.0029 0.052 0.052
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0083 0.0154
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.1345 1
Trichomonas vaginalis ap endonuclease, putative 0.0015 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0036 0.0739 0.1232
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.4638 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0171 0.5361 0.8926
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0349 0.0516
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0037 0.0792 0.132
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.1345 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0015 0.0041 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.1345 0.1345
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0349 0.0516
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0024 0.0349 0.2361
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 1 1
Brugia malayi Pre-SET motif family protein 0.0024 0.0349 0.0651
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.005 0.1227 0.9098
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0349 0.0516
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.3799 0.6331
Loa Loa (eye worm) hypothetical protein 0.0157 0.4875 0.8124
Schistosoma mansoni hypothetical protein 0.0017 0.0083 0.007
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0814 0.6052
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0015 0.0041 0.0306
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.2767 0.4612
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0792 0.126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0792 0.126
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0171 0.5361 0.8934
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1305 0.2435
Brugia malayi Pre-SET motif family protein 0.017 0.5317 0.9918
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0792 0.126
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0083 0.0154
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.1345 0.1345
Echinococcus granulosus histone lysine methyltransferase setb 0.0024 0.0349 0.0516
Schistosoma mansoni alpha glucosidase 0.0038 0.0814 0.1296
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.5684 0.947

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 72 % Displacement of [125I]apamin from Wistar rat cortical apamin-sensitive site at 10 uM ChEMBL. 17125273
Activity (binding) = 72 % Displacement of [125I]apamin from Wistar rat cortical apamin-sensitive site at 10 uM ChEMBL. 17125273
IC50 (functional) = 9 uM Blockade of apamin-sensitive AHP in Wistar rat dopaminergic neurons by electrophysiology assay ChEMBL. 17125273
Ki (binding) = 0.73 uM Displacement of [125I]apamin from Wistar rat cortical apamin-sensitive site ChEMBL. 17125273
Ki (binding) = 0.73 uM Displacement of [125I]apamin from Wistar rat cortical apamin-sensitive site ChEMBL. 17125273

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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