Detailed information for compound 56781

Basic information

Technical information
  • TDR Targets ID: 56781
  • Name: (7-methylsulfonyl-1,2,3,4-tetrahydroisoquinol in-3-yl)methanol
  • MW: 241.307 | Formula: C11H15NO3S
  • H donors: 2 H acceptors: 3 LogP: -0.06 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1NCc2c(C1)ccc(c2)S(=O)(=O)C
  • InChi: 1S/C11H15NO3S/c1-16(14,15)11-3-2-8-4-10(7-13)12-6-9(8)5-11/h2-3,5,10,12-13H,4,6-7H2,1H3
  • InChiKey: WOWGEBWXJOUBNT-UHFFFAOYSA-N  

Network

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Synonyms

  • (7-mesyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Phenylethanolamine N-methyltransferase Starlite/ChEMBL References
Homo sapiens 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
Brugia malayi NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 254 aa 26.0 %
Brugia malayi NNMT/PNMT/TEMT family protein phenylethanolamine N-methyltransferase 282 aa 257 aa 26.5 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0716 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0538 0.5972 0.5972
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0321 0.1045 0.1045
Echinococcus granulosus glutamate receptor subunit protein glur 0.0453 0.4028 0.4028
Loa Loa (eye worm) hypothetical protein 0.0327 0.1175 0.0073
Schistosoma mansoni glutamate receptor NMDA 0.0389 0.2581 0.4313
Echinococcus multilocularis glutamate receptor 4 0.0327 0.1175 0.1175
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0716 1 1
Loa Loa (eye worm) hypothetical protein 0.0667 0.888 1
Loa Loa (eye worm) hypothetical protein 0.0327 0.1175 0.0073
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0667 0.888 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0538 0.5972 0.5972
Schistosoma mansoni glutamate receptor kainate 0.0474 0.451 1
Echinococcus granulosus glutamate receptor 4 0.0327 0.1175 0.1175
Echinococcus granulosus glutamate receptor 1 0.0327 0.1175 0.1175
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0538 0.5972 0.5972
Echinococcus multilocularis glutamate receptor 2 0.059 0.7147 0.7147
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0538 0.5972 0.5972
Loa Loa (eye worm) glutamate receptor 1 0.0652 0.8537 0.9559
Echinococcus granulosus glutamate receptor 2 0.059 0.7147 0.7147
Loa Loa (eye worm) hypothetical protein 0.0327 0.1175 0.0073
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0538 0.5972 0.5972
Echinococcus granulosus glutamate NMDA receptor subunit 0.0325 0.1118 0.1118
Schistosoma mansoni glutamate receptor kainate 0.0474 0.451 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0538 0.5972 0.5972
Loa Loa (eye worm) hypothetical protein 0.0667 0.888 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0667 0.888 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0453 0.4028 0.4028
Echinococcus multilocularis glutamate receptor 2 0.0716 1 1
Echinococcus multilocularis glutamate receptor 2 0.0652 0.8537 0.8537
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0325 0.1118 0.1118

Activities

Activity type Activity value Assay description Source Reference
clogP = -0.82 Calculated partition coefficient (clogP) ChEMBL. 10479290
Ki (binding) = 0.64 uM Affinity for bovine Phenylethanolamine N-Methyltransferase ChEMBL. 10479290
Ki (binding) = 0.64 uM Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase ChEMBL. 10354406
Ki (binding) = 0.64 uM Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro ChEMBL. 10464018
Ki (binding) = 0.64 uM Inhibitory constant against bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ki (binding) = 0.64 uM Affinity for bovine Phenylethanolamine N-Methyltransferase ChEMBL. 10479290
Ki (binding) = 0.64 uM Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase ChEMBL. 10354406
Ki (binding) = 0.64 uM Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro ChEMBL. 10464018
Ki (binding) = 0.64 uM Inhibitory constant against bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ki (binding) = 2 uM Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli ChEMBL. 11412985
Ki (binding) = 2 uM Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli ChEMBL. 11412985
Ki (binding) = 660 uM Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor ChEMBL. 10479290
Ki (binding) = 660 uM Displacement of [3H]-Clonidine from Alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 10354406
Ki (binding) = 660 uM Compound was tested in vitro for binding affinity against Alpha-2 adrenergic receptor using [3H]-clonidine ChEMBL. 10464018
Ki (binding) = 660 uM Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor ChEMBL. 10479290
Ki (binding) = 660 uM Displacement of [3H]-Clonidine from Alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 10354406
Ki (binding) = 660 uM Compound was tested in vitro for binding affinity against Alpha-2 adrenergic receptor using [3H]-clonidine ChEMBL. 10464018
Papp (functional) = 72100 cm min-1 Apparent permeability value of the compound through blood-brain barrier was evaluated using bovine brain microvessel endothelial cells (BBMEC) ChEMBL. 10479290
Ratio (binding) = 1000 Ratio for binding affinity towards alpha2 adenoceptor to PNMT ChEMBL. 10479290
Ratio (binding) = 3.1 Ki ratio of human versus bovine phenylethanolamine N-methyltransferase ChEMBL. 11412985
Ratio (binding) = 1000 Ratio for binding affinity towards alpha2 adenoceptor to PNMT ChEMBL. 10479290
Selectivity (binding) = 1000 Relative affinity for PNMT and alpha2 adrenergic receptors ChEMBL. 10354406
Selectivity (binding) = 1000 Selectivity determined by Ki of alpha 2 receptor / Ki of PNMT ChEMBL. 10464018

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

4 literature references were collected for this gene.

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