Detailed information for compound 1438491

Basic information

Technical information
  • TDR Targets ID: 1438491
  • Name: 1-(2,5-dimethylphenyl)-2-(1-pyridin-3-yltetra zol-5-yl)sulfanylethanone
  • MW: 325.388 | Formula: C16H15N5OS
  • H donors: 0 H acceptors: 5 LogP: 3.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C(=O)CSc1nnnn1c1cccnc1)C
  • InChi: 1S/C16H15N5OS/c1-11-5-6-12(2)14(8-11)15(22)10-23-16-18-19-20-21(16)13-4-3-7-17-9-13/h3-9H,10H2,1-2H3
  • InChiKey: QWFBKFQSALMMDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2,5-dimethylphenyl)-2-[1-(3-pyridyl)tetrazol-5-yl]sulfanyl-ethanone
  • 1-(2,5-dimethylphenyl)-2-[[1-(3-pyridyl)-5-tetrazolyl]thio]ethanone
  • 1-(2,5-dimethylphenyl)-2-[[1-(3-pyridyl)tetrazol-5-yl]thio]ethanone
  • 1-(2,5-dimethylphenyl)-2-[(1-pyridin-3-yl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
  • 1-(2,5-Dimethyl-phenyl)-2-(1-pyridin-3-yl-1H-tetrazol-5-ylsulfanyl)-ethanone
  • MLS000068473
  • SMR000005428

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein 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
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans protein serine/threonine kinase 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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 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
Entamoeba histolytica serine/threonine 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
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
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative 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) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein 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
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase 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
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Brugia malayi RNA recognition motif domain containing protein 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
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 TAR DNA-binding protein 43, putative 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
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Echinococcus granulosus transcription factor Dp 1 0.0343 0.3147 0.3063
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0619 0.0862
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0204 0.0145
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0593 0.5901 0.5901
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0204 0.0204
Schistosoma mansoni steroid hormone receptor ad4bp 0.0069 0.012 0.012
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0204 0.0089
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0619 0.0862
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0928 0.9599 1
Schistosoma mansoni RAR-like nuclear receptor 0.0069 0.012 0.012
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0204 0.0145
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0204 0.0145
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0619 1
Brugia malayi TAR-binding protein 0.0076 0.0204 0.0145
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0069 0.012 0.012
Giardia lamblia Kinase, PLK 0.0114 0.0619 0.5
Schistosoma mansoni thyroid hormone receptor 0.0069 0.012 0.012
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0069 0.012 0.012
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0619 0.0526
Echinococcus multilocularis transcription factor Dp 1 0.0343 0.3147 0.3193
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0069 0.012 0.012
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0593 0.5901 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0619 0.0619
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0593 0.5901 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.0204 0.0085
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Schistosoma mansoni nuclear hormone receptor 0.0069 0.012 0.012
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0069 0.012 0.012
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Schistosoma mansoni thyroid hormone receptor 0.0069 0.012 0.012
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0069 0.012 0.012
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0204 0.0204
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0593 0.5901 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0069 0.012 0.012
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0593 0.5901 1
Schistosoma mansoni coup transcription factor 0.0069 0.012 0.012
Brugia malayi RNA binding protein 0.0076 0.0204 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0204 0.0204
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0593 0.5901 0.6099
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0204 0.0204
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0619 0.0504
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0593 0.5901 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0204 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0204 0.0204
Schistosoma mansoni retinoic acid receptor RXR 0.0965 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0593 0.5901 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0593 0.5901 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0619 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0593 0.5901 0.5851

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.7016 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 35.4813 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
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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