Detailed information for compound 161817

Basic information

Technical information
  • TDR Targets ID: 161817
  • Name: (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methyl piperazin-1-yl)phenyl]ethyl]prop-2-enamide
  • MW: 367.46 | Formula: C22H26FN3O
  • H donors: 1 H acceptors: 1 LogP: 3.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1cccc(c1)[C@@H](NC(=O)/C=C/c1ccccc1F)C
  • InChi: 1S/C22H26FN3O/c1-17(24-22(27)11-10-18-6-3-4-9-21(18)23)19-7-5-8-20(16-19)26-14-12-25(2)13-15-26/h3-11,16-17H,12-15H2,1-2H3,(H,24,27)/b11-10+/t17-/m0/s1
  • InChiKey: OFULLYFBMINNEX-DVQDXYAYSA-N  

Network

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Synonyms

  • (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methyl-1-piperazinyl)phenyl]ethyl]-2-propenamide
  • (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazino)phenyl]ethyl]acrylamide
  • (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methyl-1-piperazinyl)phenyl]ethyl]prop-2-enamide
  • (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]acrylamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei C-8 sterol isomerase, putative 0.079 1 1
Onchocerca volvulus 0.0451 0.5502 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.079 1 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.165 0.1423
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Brugia malayi Hint module family protein 0.0161 0.165 0.165
Loa Loa (eye worm) hypothetical protein 0.0161 0.165 0.1423
Loa Loa (eye worm) protein-tyrosine phosphatase 0.037 0.4425 0.4273
Echinococcus multilocularis smoothened 0.0692 0.8697 1
Schistosoma mansoni lozenge 0.0057 0.0265 0.0505
Loa Loa (eye worm) hypothetical protein 0.0677 0.8507 0.8466
Schistosoma mansoni hypothetical protein 0.0431 0.5243 1
Loa Loa (eye worm) hypothetical protein 0.0451 0.5502 0.538
Brugia malayi Hint module family protein 0.0161 0.165 0.165
Echinococcus multilocularis Protein lozenge 0.0057 0.0265 0.0304
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.037 0.4425 0.5088
Loa Loa (eye worm) hypothetical protein 0.0451 0.5502 0.538
Brugia malayi hypothetical protein 0.0451 0.5502 0.5502
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Echinococcus granulosus Desert hedgehog protein 0.0592 0.738 0.8486
Loa Loa (eye worm) hypothetical protein 0.0404 0.4873 0.4734
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.037 0.4425 0.5088
Brugia malayi Protein-tyrosine phosphatase containing protein 0.037 0.4425 0.4425
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Echinococcus multilocularis hedgehog 0.0592 0.738 0.8486
Loa Loa (eye worm) hypothetical protein 0.079 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.037 0.4425 0.8439
Leishmania major C-8 sterol isomerase-like protein 0.079 1 1
Echinococcus granulosus smoothened 0.0692 0.8697 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Control (functional) = 107 % Ability to open cloned mKCNQ2 channel expressed in Xenopus laevis oocytes at 10 uM expressed as percent of compound-free control current at -40 mV ChEMBL. 15139767
Control (functional) = 107 % Ability to open cloned mKCNQ2 channel expressed in Xenopus laevis oocytes at 10 uM expressed as percent of compound-free control current at -40 mV ChEMBL. 15139767

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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