Detailed information for compound 252139

Basic information

Technical information
  • TDR Targets ID: 252139
  • Name: 5,5,7,7-tetramethyl-4-oxido-3-[3-(trifluorome thyl)phenyl]furo[3,4-e][1,2,4]triazin-4-ium
  • MW: 339.312 | Formula: C16H16F3N3O2
  • H donors: 0 H acceptors: 3 LogP: 1.22 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][n+]1c(nnc2c1C(C)(C)OC2(C)C)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C16H16F3N3O2/c1-14(2)11-12(15(3,4)24-14)22(23)13(21-20-11)9-6-5-7-10(8-9)16(17,18)19/h5-8H,1-4H3
  • InChiKey: HVOHGVXRTQFLCR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,5,7,7-tetramethyl-4-oxidanidyl-3-[3-(trifluoromethyl)phenyl]furo[3,4-e][1,2,4]triazin-4-ium

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 cruzi cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.0903
Trypanosoma brucei antigen, putative 0.0101 0.0288 0.4773
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0101 0.0288 0.0903
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0407 0.3185 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0134 0.0603 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0407 0.3185 1
Entamoeba histolytica calpain large subunit domain III containing protein 0.0071 0 0.5
Echinococcus granulosus cathepsin b 0.0407 0.3185 1
Loa Loa (eye worm) cathepsin B 0.0134 0.0603 0.0603
Echinococcus multilocularis cathepsin b 0.0407 0.3185 1
Schistosoma mansoni cathepsin D (A01 family) 0.0141 0.0671 0.1323
Giardia lamblia Cathepsin B precursor 0.0134 0.0603 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.4773
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0101 0.0288 0.4773
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0101 0.0288 0.0903
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0134 0.0603 0.1892
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.0903
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0134 0.0603 1
Loa Loa (eye worm) calpain family protein 1 0.0268 0.1867 0.1867
Trypanosoma brucei cysteine peptidase C (CPC) 0.0134 0.0603 1
Trypanosoma brucei calpain-like protein, putative 0.0101 0.0288 0.4773
Loa Loa (eye worm) calpain family protein 1 0.0197 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.0197 0.1198 0.1198
Trypanosoma brucei calpain-like protein, putative 0.0101 0.0288 0.4773
Brugia malayi calpain family protein 1 0.0268 0.1867 0.1867
Loa Loa (eye worm) hypothetical protein 0.0407 0.3185 0.3185
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0407 0.3185 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0101 0.0288 0.0903
Trypanosoma brucei calpain-like protein, putative 0.0101 0.0288 0.4773
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.4773
Entamoeba histolytica protein kinase, putative 0.0071 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.0101 0.0288 0.4773
Toxoplasma gondii cathepsin B 0.0134 0.0603 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.4773
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0134 0.0603 0.1087
Echinococcus granulosus calpain A 0.028 0.1982 0.5849
Giardia lamblia Cathepsin B precursor 0.0134 0.0603 0.5
Loa Loa (eye worm) hypothetical protein 0.0268 0.1867 0.1867
Echinococcus granulosus cathepsin b 0.0407 0.3185 1
Brugia malayi calpain family protein 1 0.0268 0.1867 0.1867
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0101 0.0288 0.0903
Echinococcus multilocularis calpain family protein 1, d 0.0197 0.1198 0.3143
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0101 0.0288 0.0903
Onchocerca volvulus 0.0167 0.0911 0.5
Loa Loa (eye worm) hypothetical protein 0.1126 1 1
Echinococcus multilocularis cathepsin b 0.0407 0.3185 1
Giardia lamblia Cathepsin B precursor 0.0134 0.0603 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0911 0.0911
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0407 0.3185 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.0903
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.028 0.1982 0.5849
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0268 0.1867 0.5453
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.028 0.1982 0.5849
Brugia malayi sulfakinin receptor protein 0.1126 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0407 0.3185 1
Schistosoma mansoni cathepsin D (A01 family) 0.0141 0.0671 0.1323
Loa Loa (eye worm) hypothetical protein 0.0237 0.158 0.158
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.028 0.1982 0.5849
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.0903
Plasmodium vivax calpain, putative 0.0101 0.0288 0.5
Echinococcus multilocularis calpain A 0.028 0.1982 0.5849
Brugia malayi calpain 7 0.0101 0.0288 0.0288
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0101 0.0288 0.4773
Brugia malayi cathepsin B-like cysteine proteinase 0.0407 0.3185 0.3185
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.028 0.1982 0.5849
Loa Loa (eye worm) calpain 0.0101 0.0288 0.0288
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0101 0.0288 0.0903

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 66.7 mg kg-1 Ability to reinduce anesthesia in mice as a measure of in vivo sedative-hypnotic activity ChEMBL. 7241505
ED50 (functional) = 66.7 mg kg-1 Ability to reinduce anesthesia in mice as a measure of in vivo sedative-hypnotic activity ChEMBL. 7241505

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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