Detailed information for compound 447468

Basic information

Technical information
  • TDR Targets ID: 447468
  • Name: [4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin- 1-ium-2-yl]-thiophen-2-ylmethanone
  • MW: 340.277 | Formula: C14H7F3N2O3S
  • H donors: 0 H acceptors: 3 LogP: 1.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1[n+]([O-])c2ccccc2[n+](c1C(F)(F)F)[O-])c1cccs1
  • InChi: 1S/C14H7F3N2O3S/c15-14(16,17)13-11(12(20)10-6-3-7-23-10)18(21)8-4-1-2-5-9(8)19(13)22/h1-7H
  • InChiKey: QSROFRLTENTZLE-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(2-thienyl)methanone
  • [4-oxido-1-oxo-3-(trifluoromethyl)-2-quinoxalin-1-iumyl]-(2-thienyl)methanone
  • [4-oxidanidyl-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-yl-methanone
  • [1-keto-4-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(2-thienyl)methanone
  • [4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-thiophen-2-yl-methanone
  • 2-carboxy-(2'-theonyl)-3-trifluoromethylquinoxaline 1,4-dioxide
  • NSC728082

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
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0394 0.3345 0.2813
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0668 1 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0394 0.3345 0.5
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0668 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0668 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0394 0.3345 0.5
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0394 0.3345 0.3345
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0479 0.5405 0.3095
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0668 1 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0394 0.3345 0.6189
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0668 1 1
Loa Loa (eye worm) hypothetical protein 0.0668 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0668 1 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0394 0.3345 0.3345
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0394 0.3345 0.3345
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0668 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0668 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0668 1 1
Toxoplasma gondii hypothetical protein 0.0479 0.5405 1
Leishmania major farnesyltransferase beta subunit 0.0394 0.3345 0.5
Trypanosoma cruzi protein farnesyltransferase, putative 0.0394 0.3345 0.5
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0668 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.0668 1 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 100 % Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes assessed as growth inhibition at 25 uM after 5 days relative to control ChEMBL. 21506600
GI50 (functional) = 0.35 uM Anticancer activity against nonsmall lung cancer cells ChEMBL. 17910426
GI50 (functional) = 0.4 uM Anticancer activity against prostate cancer cells ChEMBL. 17910426
GI50 (functional) = 0.48 uM Anticancer activity against renal cancer cells ChEMBL. 17910426
GI50 (functional) = 0.75 uM Anticancer activity against ovarian cancer cells ChEMBL. 17910426
GI50 (functional) = 0.83 uM Anticancer activity against colon cancer cells ChEMBL. 17910426
GI50 (functional) = 0.85 uM Anticancer activity against breast cancer cells ChEMBL. 17910426
GI50 (functional) = 0.98 uM Anticancer activity against human NCI60 cells ChEMBL. 17910426
GI50 (functional) = 1.39 uM Anticancer activity against melanoma cells ChEMBL. 17910426
GI50 (functional) = 1.45 uM Anticancer activity against CNS cancer cells ChEMBL. 17910426
GI50 (functional) = 13.93 uM Anticancer activity against leukemia cells ChEMBL. 17910426
ID50 (ADMET) = 4690 nM Cytotoxicity against mouse J774 cells ChEMBL. 21506600
ID50 (functional) = 1100 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes assessed as growth inhibition after 5 days ChEMBL. 21506600
LC50 (functional) = 11.22 uM Anticancer activity against human NCI60 cells ChEMBL. 17910426
TGI (functional) = 3.89 uM Anticancer activity against human NCI60 cells ChEMBL. 17910426

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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