Detailed information for compound 324511

Basic information

Technical information
  • TDR Targets ID: 324511
  • Name: 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-t etrahydroisoquinoline-7-sulfonamide
  • MW: 338.372 | Formula: C16H16F2N2O2S
  • H donors: 2 H acceptors: 2 LogP: 2.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)F
  • InChi: 1S/C16H16F2N2O2S/c17-9-15-7-11-1-6-16(8-12(11)10-19-15)23(21,22)20-14-4-2-13(18)3-5-14/h1-6,8,15,19-20H,7,9-10H2
  • InChiKey: NGRSLGZVMQSKBE-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) pigment dispersing factor receptor c 0.0046 0.0477 0.0477
Echinococcus granulosus jumonji domain containing protein 0.0037 0.0196 0.0394
Loa Loa (eye worm) jmjC domain-containing protein 0.0055 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.0477 0.0477
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.0037 0.0089
Loa Loa (eye worm) hypothetical protein 0.0333 1 1
Brugia malayi jmjC domain containing protein 0.0087 0.1856 0.1856
Loa Loa (eye worm) hypothetical protein 0.0046 0.0481 0.0481
Brugia malayi Muscleblind-like protein 0.0136 0.3486 0.3486
Echinococcus granulosus geminin 0.0155 0.4093 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0032 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.3486 0.3486
Loa Loa (eye worm) hypothetical protein 0.0136 0.3486 0.3486
Echinococcus multilocularis muscleblind protein 1 0.0136 0.3486 0.8504
Onchocerca volvulus 0.0138 0.3538 0.5
Echinococcus multilocularis geminin 0.0155 0.4093 1
Schistosoma mansoni hypothetical protein 0.0155 0.4093 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.3538 0.3538
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0333 1 1
Echinococcus multilocularis muscleblind protein 0.0136 0.3486 0.8504
Echinococcus granulosus muscleblind protein 0.0136 0.3486 0.8504
Loa Loa (eye worm) hypothetical protein 0.0046 0.0477 0.0477
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.0477 0.0477
Schistosoma mansoni hypothetical protein 0.0155 0.4093 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0087 0.1856 0.4487
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.0037 0.0089
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0087 0.1856 0.4487
Brugia malayi hypothetical protein 0.0138 0.3538 0.3538
Echinococcus multilocularis jumonji domain containing protein 0.0037 0.0196 0.0394
Brugia malayi jmjC domain containing protein 0.0032 0.0037 0.0037
Schistosoma mansoni jumonji domain containing protein 0.0069 0.1263 0.3086

Activities

Activity type Activity value Assay description Source Reference
clogP = 2.54 Calculated partition coefficient (clogP) ChEMBL. 15317460
Ki (binding) = 1.3 uM Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 ChEMBL. 15317460
Ki (binding) = 1.3 uM Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 ChEMBL. 15317460
Ki (binding) = 86 uM Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor ChEMBL. 15317460
Ki (binding) = 86 uM Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor ChEMBL. 15317460
Selectivity (binding) = 66 Ratio of Ki for PNMT to that of alpha2-adrenoceptor was determined ChEMBL. 15317460

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

1 literature reference was collected for this gene.

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