Detailed information for compound 1549211

Basic information

Technical information
  • TDR Targets ID: 1549211
  • Name: 1-(4-methylphenyl)sulfonyl-2-[(E)-2-nitroethe nyl]pyrrole
  • MW: 292.31 | Formula: C13H12N2O4S
  • H donors: 0 H acceptors: 4 LogP: 2.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)/C=C/c1cccn1S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C13H12N2O4S/c1-11-4-6-13(7-5-11)20(18,19)14-9-2-3-12(14)8-10-15(16)17/h2-10H,1H3/b10-8+
  • InChiKey: NYYMEMHHDCVTLU-CSKARUKUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-methylphenyl)sulfonyl-2-(2-nitroethenyl)pyrrole
  • 1-(4-methylphenyl)sulfonyl-2-[(E)-2-nitrovinyl]pyrrole
  • 1-(4-methylphenyl)sulfonyl-2-(2-nitrovinyl)pyrrole
  • 2-((E)-2-Nitro-vinyl)-1-(toluene-4-sulfonyl)-1H-pyrrole
  • ASN 09857879
  • ZINC05000427

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ataxin 2 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 TAR-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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA binding 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
Loa Loa (eye worm) RNA 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
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
Leishmania major 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
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
Entamoeba histolytica serine/threonine 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) TAR-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
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 japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog 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 mansoni serine/threonine protein 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
Trypanosoma cruzi 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
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative 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
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei gambiense polo-like protein kinase,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
Echinococcus multilocularis serine:threonine protein kinase PLK1 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei polo-like 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
Candida albicans protein serine/threonine 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
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4565 0.4847
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.7583 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.7583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4565 0.4847
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0866 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4565 0.4847
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4565 0.405
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0866 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4565 0.4565
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4565 0.4847
Trypanosoma brucei polo-like protein kinase 0.0114 0.7583 1
Giardia lamblia Kinase, PLK 0.0114 0.7583 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.7583 0.7353
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3256 0.2617
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.7583 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0866 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4565 0.405
Brugia malayi hypothetical protein 0.003 0.0866 0.0866
Loa Loa (eye worm) hypothetical protein 0.006 0.3256 0.2617
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.7583 0.7583
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1727 0.1727
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni kinase 0.0058 0.3078 0.2307
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.7583 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7583 1
Brugia malayi TAR-binding protein 0.0076 0.4565 0.4565
Loa Loa (eye worm) hypothetical protein 0.0041 0.1727 0.0942
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7583 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3256 0.3256
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.7583 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3256 0.3256
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7583 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0866 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4565 0.405
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.7583 1
Brugia malayi RNA binding protein 0.0076 0.4565 0.4565
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4565 0.4847

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.5193 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) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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