Detailed information for compound 115729

Basic information

Technical information
  • TDR Targets ID: 115729
  • Name: 8-methoxy-1,2,3,4-tetrahydroisoquinoline
  • MW: 163.216 | Formula: C10H13NO
  • H donors: 1 H acceptors: 0 LogP: 1.3 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1CNCC2
  • InChi: 1S/C10H13NO/c1-12-10-4-2-3-8-5-6-11-7-9(8)10/h2-4,11H,5-7H2,1H3
  • InChiKey: VEYNNZSFJBDSPI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni sodium-dependent amino acid transporter 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.1276 1 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0333 0.2569 0.2569
Loa Loa (eye worm) hypothetical protein 0.0333 0.2569 0.2569
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.1648
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1276 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.1276 1 0.5
Loa Loa (eye worm) serotonin transporter b 0.1276 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.1648
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0028 0.0028
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0223 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Onchocerca volvulus 0.1276 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0028 0.0028
Plasmodium vivax hypothetical protein, conserved 0.0217 0.1648 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.1276 1 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0217 0.1648 0.1648
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.027 0.027
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0217 0.1648 0.1648
Echinococcus granulosus serotonin transporter 0.1276 1 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0217 0.1648 0.5
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0028 0.0028
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0217 0.1648 0.1648
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Schistosoma mansoni sodium/chloride dependent transporter 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.0033 0.0203 0.0203
Toxoplasma gondii hypothetical protein 0.0217 0.1648 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Echinococcus multilocularis sodium and chloride dependent glycine 0.0217 0.1648 0.1648
Echinococcus multilocularis serotonin transporter 0.1276 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0242 0.0242
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0333 0.2569 0.2569
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.027 0.027
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.1648
Plasmodium falciparum amino acid transporter, putative 0.0217 0.1648 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.1276 1 1
Plasmodium falciparum transporter, putative 0.0217 0.1648 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0217 0.1648 0.1648
Loa Loa (eye worm) norepinephrine transporter 0.1276 1 1
Brugia malayi hypothetical protein 0.0217 0.1648 0.1648
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0217 0.1648 0.1648
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0242 0.0242
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.0011 0.0028 0.0028
Echinococcus granulosus sodium and chloride dependent glycine 0.0217 0.1648 0.1648
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.1648
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0242 0.0242
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0242 0.0242
Toxoplasma gondii hypothetical protein 0.0217 0.1648 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.1276 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0217 0.1648 0.1648
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0217 0.1648 0.1648
Plasmodium vivax amine transporter, putative 0.0217 0.1648 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0028 0.0028
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Loa Loa (eye worm) hypothetical protein 0.1276 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0217 0.1648 0.1648
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0217 0.1648 0.1648
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0217 0.1648 0.1648
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0223 1
Loa Loa (eye worm) hypothetical protein 0.0333 0.2569 0.2569
Echinococcus multilocularis sodium and chloride dependent glycine 0.0217 0.1648 0.1648

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.43 Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 10091706
Ki (binding) = 6.52 Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor ChEMBL. 10091706
Ki (binding) = 3.8 uM In vitro inhibition of bovine phenylethylamine N-methyltransferase (PNMT) using radiochemical assay. ChEMBL. 3681890
Ki (binding) = 3.8 uM In vitro inhibition of bovine phenylethylamine N-methyltransferase (PNMT) using radiochemical assay. ChEMBL. 3681890
Log Ki (binding) = 5.43 Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 10091706
Log Ki (binding) = 6.52 Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor ChEMBL. 10091706

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

2 literature references were collected for this gene.

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