Detailed information for compound 1495576

Basic information

Technical information
  • TDR Targets ID: 1495576
  • Name: 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2, 4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethy l)phenyl]acetamide
  • MW: 397.378 | Formula: C15H14F3N7OS
  • H donors: 3 H acceptors: 4 LogP: 2.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1N)c1[nH]nc(c1)C
  • InChi: 1S/C15H14F3N7OS/c1-8-6-11(22-21-8)13-23-24-14(25(13)19)27-7-12(26)20-10-5-3-2-4-9(10)15(16,17)18/h2-6H,7,19H2,1H3,(H,20,26)(H,21,22)
  • InChiKey: PGJQCDBARJIIIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]thio]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide
  • ZINC05207746
  • ST5423652

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.7899 0.7899
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0135 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.241 0.5
Brugia malayi jmjC domain containing protein 0.0043 0.0742 0.0742
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.241 0.241
Loa Loa (eye worm) hypothetical protein 0.006 0.2519 0.2519
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.7899 0.5
Brugia malayi jmjC domain containing protein 0.0115 0.8023 0.8023
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.241 0.241
Echinococcus granulosus cytochrome B 0.0135 1 1
Toxoplasma gondii apocytochrome b, putative 0.0135 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.3755 0.3755
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.7899 0.9845
Schistosoma mansoni cytochrome b 0.0135 1 1
Schistosoma mansoni kinase 0.0058 0.228 0.228
Schistosoma mansoni jumonji domain containing protein 0.0092 0.5649 0.5649
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.7899 0.7899
Loa Loa (eye worm) cytochrome b 0.0135 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0742 0.0925
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.241 0.241
Plasmodium falciparum cytochrome b 0.0135 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.7899 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.8023 0.8023
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.241 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.8023 1
Schistosoma mansoni cytochrome b 0.0135 1 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1381 0.1381
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0742 0.0742
Toxoplasma gondii cytochrome b 0.0135 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.7899 0.7899
Giardia lamblia Kinase, PLK 0.0114 0.7899 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.241 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1381 0.1721
Plasmodium vivax cytochrome b 0.0135 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.7899 0.7899
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0742 0.0742
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7899 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.241 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7899 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.7899 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0742 0.0742
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7899 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0742 0.0742
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.241 0.241
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.241 0.3003
Trypanosoma brucei polo-like protein kinase 0.0114 0.7899 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.9728 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

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

No literature references available for this target.

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