Detailed information for compound 311321

Basic information

Technical information
  • TDR Targets ID: 311321
  • Name: 3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1, 2,3,4-tetrahydroisoquinoline-7-sulfonamide
  • MW: 340.337 | Formula: C13H16F4N2O2S
  • H donors: 2 H acceptors: 2 LogP: 2.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1NCc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F
  • InChi: 1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2
  • InChiKey: BBUDQLKRZPRPFD-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

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 282 aa 257 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0084 0.0992 0.0992
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0056 0 0.5
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0304 0.8959 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0057 0.0038 0.0038
Plasmodium falciparum cysteine repeat modular protein 1 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0038 0.0038
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0333 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0084 0.0992 0.0992
Giardia lamblia DNA repair protein RAD52 0.0304 0.8959 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0084 0.0992 0.0992
Onchocerca volvulus 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0056 0 0.5
Schistosoma mansoni hypothetical protein 0.0057 0.0038 1
Leishmania major hypothetical protein, conserved 0.0056 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0084 0.0992 0.0992
Toxoplasma gondii kringle domain-containing protein 0.0056 0 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0056 0 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 1.39 Calculated partition coefficient (clogP) ChEMBL. 15317460
Ki (binding) = 17 nM Inhibition of human PNMT K57A mutant ChEMBL. 17845018
Ki (binding) = 35 nM Inhibition of wild type human PNMT ChEMBL. 17845018
Ki (binding) = 35 nM Inhibition of wild type human PNMT ChEMBL. 17845018
Ki (binding) = 0.22 uM In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet ChEMBL. 15771426
Ki (binding) = 0.22 uM In vitro binding affinity against human phenylethanolamine N-Methyltransferase ChEMBL. 15634007
Ki (binding) = 0.22 uM Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 ChEMBL. 15317460
Ki (binding) = 0.22 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 0.22 uM In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet ChEMBL. 15771426
Ki (binding) = 0.22 uM In vitro binding affinity against human phenylethanolamine N-Methyltransferase ChEMBL. 15634007
Ki (binding) = 0.22 uM Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 ChEMBL. 15317460
Ki (binding) = 0.22 uM Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay ChEMBL. 16942016
Ki (binding) = 660 uM In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidine ChEMBL. 15771426
Ki (binding) = 660 uM In vitro inhibition of [3H]-clonidine from alpha-2 adrenergic receptor of rat cortex ChEMBL. 15634007
Ki (binding) = 660 uM Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor ChEMBL. 15317460
Ki (binding) = 660 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ki (binding) = 660 uM In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidine ChEMBL. 15771426
Ki (binding) = 660 uM In vitro inhibition of [3H]-clonidine from alpha-2 adrenergic receptor of rat cortex ChEMBL. 15634007
Ki (binding) = 660 uM Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor ChEMBL. 15317460
Ki (binding) = 660 uM Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 receptor ChEMBL. 16942016
Ratio (binding) = 3000 Selectivity ratio for binding to alpha2-adrenoceptor and phenylethanolamine N-Methyltransferase ChEMBL. 15634007
Ratio Ki (binding) = 2.1 Ratio of Ki for wild type human PNMT to Ki for human PNMT K57 mutant ChEMBL. 17845018
Selectivity (binding) = 3000 Ratio of affinity for Alpha-2 adrenergic receptor to that of Phenylethanolamine N-methyltransferase ChEMBL. 15771426
Selectivity (binding) = 3000 Ratio of Ki for PNMT to that of alpha2-adrenoceptor was determined ChEMBL. 15317460
Selectivity ratio (binding) = 3000 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

5 literature references were collected for this gene.

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