Detailed information for compound 33638

Basic information

Technical information
  • TDR Targets ID: 33638
  • Name: 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydr oisoquinoline
  • MW: 314.616 | Formula: C10H10Cl3NO2S
  • H donors: 1 H acceptors: 2 LogP: 2.51 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(C(Cl)(Cl)Cl)c1ccc2c(c1)CNCC2
  • InChi: 1S/C10H10Cl3NO2S/c11-10(12,13)17(15,16)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2
  • InChiKey: RXOZPIZFRIRRDE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phenylethanolamine N-methyltransferase Starlite/ChEMBL References
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 %
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 %
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
Loa Loa (eye worm) hypothetical protein 0.0667 1 1
Loa Loa (eye worm) hypothetical protein 0.0667 1 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0667 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.47 Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor ChEMBL. 10091706
Ki (binding) = 5.9 Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 10091706
Ki (binding) = 1.3 uM In vitro inhibitory activity of the compound against bovine adrenal phenylethanolamine N-methyltransferase(PNMT) ChEMBL. 9888838
Ki (binding) = 1.3 uM In vitro inhibitory activity of the compound against bovine adrenal phenylethanolamine N-methyltransferase(PNMT) ChEMBL. 9888838
Ki (binding) = 6.3 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 6.3 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 34 uM In vitro inhibitory activity of the compound against alpha-2 adrenergic receptor using [3H]-clonidine as radioligand in male Sparague-Dawley rats ChEMBL. 9888838
Ki (binding) = 34 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ki (binding) = 34 uM In vitro inhibitory activity of the compound against alpha-2 adrenergic receptor using [3H]-clonidine as radioligand in male Sparague-Dawley rats ChEMBL. 9888838
Ki (binding) = 34 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Log Ki (binding) = 4.47 Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor ChEMBL. 10091706
Log Ki (binding) = 5.9 Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT) ChEMBL. 10091706
Selectivity (binding) = 26 Binding selectivity of the compound against PNMT and alpha2-adrenoceptors, measured as the ratio of the respective in vitro Ki's. ChEMBL. 9888838
Selectivity ratio (binding) = 5.4 Selectivity for human PNMT over rat Adrenergic alpha2 receptor ChEMBL. 16942016

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

3 literature references were collected for this gene.

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