Detailed information for compound 424290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.403 | Formula: C20H22F3N3O
  • H donors: 1 H acceptors: 1 LogP: 3.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1F)F)CCCN1CCN(CC1)c1ccccc1F
  • InChi: 1S/C20H22F3N3O/c21-15-7-8-18(17(23)14-15)24-20(27)6-3-9-25-10-12-26(13-11-25)19-5-2-1-4-16(19)22/h1-2,4-5,7-8,14H,3,6,9-13H2,(H,24,27)
  • InChiKey: ZFWMSUNZZWEGAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Onchocerca volvulus 0.0256 0.3887 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0307 0.4823 1
Brugia malayi hypothetical protein 0.0146 0.1847 0.3829
Loa Loa (eye worm) transcription factor SMAD2 0.0227 0.3354 0.6953
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0307 0.4823 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0226 0.332 0.6882
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0307 0.4823 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0307 0.4823 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0307 0.4823 1
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.029 0.4521 1
Brugia malayi TAR-binding protein 0.0121 0.1373 0.2845
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0256 0.3887 0.5
Brugia malayi Pax transcription factor protein 2 0.0226 0.332 0.6882
Onchocerca volvulus 0.0226 0.332 0.7219
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0307 0.4823 0.1532
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0256 0.3887 0.8059
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0307 0.4823 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0307 0.4823 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0307 0.4823 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0307 0.4823 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0307 0.4823 1
Loa Loa (eye worm) TAR-binding protein 0.0121 0.1373 0.2845
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0585 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1847 0.3829
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0121 0.1373 0.2845
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0307 0.4823 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0307 0.4823 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0307 0.4823 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0307 0.4823 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0307 0.4823 0.5
Brugia malayi RNA binding protein 0.0121 0.1373 0.2845
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0256 0.3887 0.8059
Brugia malayi MH2 domain containing protein 0.0227 0.3354 0.6953
Loa Loa (eye worm) RNA binding protein 0.0121 0.1373 0.2845
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0256 0.3887 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0121 0.1373 0.2845
Loa Loa (eye worm) MH2 domain-containing protein 0.0227 0.3354 0.6953
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0307 0.4823 0.1532

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 32.21 % Inhibition of T type calcium channel subunit alpha1G expressed in HEK293 cells assessed as effect on KCl-induced increase in intracellular calcium level at 10 uM by FDSS assay ChEMBL. 17150365
Inhibition (binding) = 32.21 % Inhibition of T type calcium channel subunit alpha1G expressed in HEK293 cells assessed as effect on KCl-induced increase in intracellular calcium level at 10 uM by FDSS assay ChEMBL. 17150365

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.