Detailed information for compound 209899

Basic information

Technical information
  • TDR Targets ID: 209899
  • Name: 3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroi soquinoline-7-sulfonamide
  • MW: 258.312 | Formula: C11H15FN2O2S
  • H donors: 2 H acceptors: 2 LogP: 0.7 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1NCc2c(C1)ccc(c2)S(=O)(=O)NC
  • InChi: 1S/C11H15FN2O2S/c1-13-17(15,16)11-3-2-8-4-10(6-12)14-7-9(8)5-11/h2-3,5,10,13-14H,4,6-7H2,1H3
  • InChiKey: ZUWHVOMCHOIDKQ-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
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein Phenylethanolamine N-methyltransferase   283 aa 245 aa 26.5 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Trypanosoma cruzi trans-sialidase, putative 0.0059 0.0041 1
Loa Loa (eye worm) hypothetical protein 0.0667 0.895 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.1886 0.1522
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0738 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Trypanosoma brucei trans-sialidase, putative 0.0059 0.0041 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Trypanosoma cruzi trans-sialidase, putative 0.0059 0.0041 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0085 0.043 0.043
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0059 0.0041 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0667 0.895 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0667 0.895 1
Loa Loa (eye worm) hypothetical protein 0.0667 0.895 1
Echinococcus multilocularis microtubule associated protein 2 0.0738 1 1
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0504 0.6563 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.043 0.5
Echinococcus multilocularis geminin 0.0185 0.1886 0.1886
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.043 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Trypanosoma brucei trans-sialidase, putative 0.0059 0.0041 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0085 0.043 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0504 0.6563 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5
Trypanosoma brucei trans-sialidase, putative 0.0059 0.0041 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0085 0.043 0.043
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0085 0.043 1
Schistosoma mansoni hypothetical protein 0.0185 0.1886 0.1522
Trypanosoma brucei trans-sialidase 0.0059 0.0041 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5
Trypanosoma brucei trans-sialidase, putative 0.0059 0.0041 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0059 0.0041 1
Trypanosoma brucei trans-sialidase, putative 0.0059 0.0041 0.5
Echinococcus granulosus geminin 0.0185 0.1886 0.1886
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0085 0.043 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 0.55 Calculated partition coefficient (clogP) ChEMBL. 10479290
clogP = 0.55 Calculated partition coefficient (clogP) ChEMBL. 15317460
Ki (binding) = 2.4 uM Affinity for bovine Phenylethanolamine N-Methyltransferase ChEMBL. 10479290
Ki (binding) = 2.4 uM Affinity for bovine Phenylethanolamine N-Methyltransferase ChEMBL. 10479290
Ki (binding) = 3.7 uM Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 ChEMBL. 15317460
Ki (binding) = 3.7 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 3.7 uM Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 ChEMBL. 15317460
Ki (binding) = 3.7 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 310 uM Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor ChEMBL. 10479290
Ki (binding) = 310 uM Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor ChEMBL. 15317460
Ki (binding) = 310 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ki (binding) = 310 uM Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor ChEMBL. 10479290
Ki (binding) = 310 uM Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor ChEMBL. 15317460
Ki (binding) = 310 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ratio (binding) = 130 Ratio for binding affinity towards alpha2 adenoceptor to PNMT ChEMBL. 10479290
Ratio (binding) = 130 Ratio for binding affinity towards alpha2 adenoceptor to PNMT ChEMBL. 10479290
Selectivity (binding) = 84 Ratio of Ki for PNMT to that of alpha2-adrenoceptor was determined ChEMBL. 15317460
Selectivity ratio (binding) = 84 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.
 
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External resources for this compound

Bibliographic References

3 literature references were collected for this gene.

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