Detailed information for compound 1451549

Basic information

Technical information
  • TDR Targets ID: 1451549
  • Name: 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1 H-1,2,4-triazol-3-yl]sulfanyl]pyridine
  • MW: 314.21 | Formula: C9H4F6N4S
  • H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccnc(c1)Sc1n[nH]c(n1)C(F)(F)F)(F)F
  • InChi: 1S/C9H4F6N4S/c10-8(11,12)4-1-2-16-5(3-4)20-7-17-6(18-19-7)9(13,14)15/h1-3H,(H,17,18,19)
  • InChiKey: HOWXCOQRONKAPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thio]pyridine
  • 4-(trifluoromethyl)-2-{[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}pyridine
  • MLS000834901
  • SMR000461417
  • ZINC01047722

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.8112 0.8112
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.2349 0.2895
Entamoeba histolytica hypothetical protein 0.0043 0.2067 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.8112 0.8112
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.8626 0.8626
Brugia malayi hypothetical protein 0.0043 0.2067 0.2067
Schistosoma mansoni hypothetical protein 0.0102 0.6459 0.7962
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.2349 0.2895
Loa Loa (eye worm) RNA binding protein 0.0124 0.8112 0.8112
Entamoeba histolytica hypothetical protein 0.0043 0.2067 0.5
Brugia malayi Latrophilin receptor protein 2 0.0047 0.2349 0.2349
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.6459 0.6459
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2067 0.2547
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0124 0.8112 0.8112
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.2349 0.2895
Entamoeba histolytica hypothetical protein 0.0043 0.2067 0.5
Echinococcus multilocularis tar DNA binding protein 0.0124 0.8112 1
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 1
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.2349 0.2895
Echinococcus multilocularis GPCR, family 2 0.0047 0.2349 0.2895
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.2349 0.2895
Schistosoma mansoni hypothetical protein 0.0047 0.2349 0.2895
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Brugia malayi MH2 domain containing protein 0.0131 0.8626 0.8626
Entamoeba histolytica hypothetical protein 0.0043 0.2067 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.2349 0.2895
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.2349 0.2349
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2067 0.2547
Loa Loa (eye worm) hypothetical protein 0.0047 0.2349 0.2349
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 1
Brugia malayi TAR-binding protein 0.0124 0.8112 0.8112
Echinococcus granulosus GPCR family 2 0.0047 0.2349 0.2895
Schistosoma mansoni hypothetical protein 0.0043 0.2067 0.2547
Brugia malayi RNA binding protein 0.0124 0.8112 0.8112
Schistosoma mansoni tar DNA-binding protein 0.0124 0.8112 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0124 0.8112 1
Schistosoma mansoni hypothetical protein 0.0047 0.2349 0.2895
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.8626 0.8626
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.6459 0.6459
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.2349 0.2349
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2067 0.2547

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0415 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.3981 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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