Detailed information for compound 1426268

Basic information

Technical information
  • TDR Targets ID: 1426268
  • Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(4-meth ylphenyl)sulfonylpropanoate
  • MW: 374.451 | Formula: C20H22O5S
  • H donors: 0 H acceptors: 4 LogP: 3.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCS(=O)(=O)c1ccc(cc1)C)OCC(=O)c1ccc(c(c1)C)C
  • InChi: 1S/C20H22O5S/c1-14-4-8-18(9-5-14)26(23,24)11-10-20(22)25-13-19(21)17-7-6-15(2)16(3)12-17/h4-9,12H,10-11,13H2,1-3H3
  • InChiKey: DWEOSNWWOKMJKU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(3,4-dimethylphenyl)-2-oxo-ethyl] 3-(4-methylphenyl)sulfonylpropanoate
  • 3-(4-methylphenyl)sulfonylpropanoic acid [2-(3,4-dimethylphenyl)-2-oxoethyl] ester
  • 3-(4-methylphenyl)sulfonylpropionic acid [2-(3,4-dimethylphenyl)-2-keto-ethyl] ester
  • 2-(3,4-dimethylphenyl)-2-oxoethyl 3-[(4-methylphenyl)sulfonyl]propanoate
  • MLS000705887
  • SMR000227051
  • ZINC02079672
  • AK-918/41778296

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 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
Brugia malayi RNA recognition motif domain containing 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
Echinococcus granulosus 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 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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 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
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
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
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.013 0.2506 0.428
Loa Loa (eye worm) TAR-binding protein 0.0256 0.5854 0.567
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus granulosus GPCR family 2 0.013 0.2506 0.428
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0411 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.013 0.2506 0.428
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0115 0.2098 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0256 0.5854 0.567
Brugia malayi latrophilin 2 splice variant baaae 0.0281 0.6531 0.6531
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0115 0.2098 0.3585
Loa Loa (eye worm) pax transcription factor protein 2 0.0262 0.6009 0.5831
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0115 0.2098 1
Schistosoma mansoni tar DNA-binding protein 0.0256 0.5854 0.8963
Schistosoma mansoni hypothetical protein 0.013 0.2506 0.3836
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.013 0.2506 0.428
Brugia malayi TAR-binding protein 0.0256 0.5854 0.5854
Toxoplasma gondii isocitrate dehydrogenase 0.0115 0.2098 1
Schistosoma mansoni tar DNA-binding protein 0.0256 0.5854 0.8963
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0115 0.2098 0.3585
Brugia malayi Isocitrate dehydrogenase 0.0115 0.2098 0.2098
Schistosoma mansoni hypothetical protein 0.013 0.2506 0.3836
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0115 0.2098 1
Schistosoma mansoni tar DNA-binding protein 0.0256 0.5854 0.8963
Loa Loa (eye worm) hypothetical protein 0.0281 0.6531 0.6377
Echinococcus multilocularis tar DNA binding protein 0.0256 0.5854 1
Schistosoma mansoni hypothetical protein 0.013 0.2506 0.3836
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0115 0.2098 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0115 0.2098 1
Brugia malayi MH2 domain containing protein 0.0362 0.8684 0.8684
Brugia malayi Calcitonin receptor-like protein seb-1 0.0411 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.013 0.2506 0.2173
Echinococcus granulosus tar DNA binding protein 0.0256 0.5854 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0115 0.2098 0.3585
Brugia malayi Latrophilin receptor protein 2 0.013 0.2506 0.2506
Brugia malayi hypothetical protein 0.0052 0.0425 0.0425
Loa Loa (eye worm) RNA binding protein 0.0256 0.5854 0.567
Brugia malayi RNA binding protein 0.0256 0.5854 0.5854
Loa Loa (eye worm) isocitrate dehydrogenase 0.0115 0.2098 0.1748
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0115 0.2098 0.3213
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0115 0.2098 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0115 0.2098 0.3585
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0115 0.2098 1
Loa Loa (eye worm) transcription factor SMAD2 0.0362 0.8684 0.8626
Loa Loa (eye worm) hypothetical protein 0.013 0.2506 0.2173
Onchocerca volvulus 0.0262 0.6009 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0115 0.2098 0.3585
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0115 0.2098 0.3585
Schistosoma mansoni tar DNA-binding protein 0.0256 0.5854 0.8963
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.013 0.2506 0.428
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.013 0.2506 0.2506
Brugia malayi Pax transcription factor protein 2 0.0262 0.6009 0.6009
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0115 0.2098 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0115 0.2098 1
Schistosoma mansoni hypothetical protein 0.013 0.2506 0.3836
Echinococcus multilocularis GPCR, family 2 0.013 0.2506 0.428
Brugia malayi RNA recognition motif domain containing protein 0.0256 0.5854 0.5854
Brugia malayi isocitrate dehydrogenase 0.0115 0.2098 0.2098
Loa Loa (eye worm) MH2 domain-containing protein 0.0362 0.8684 0.8626
Schistosoma mansoni tar DNA-binding protein 0.0256 0.5854 0.8963
Schistosoma mansoni hypothetical protein 0.0281 0.6531 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 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

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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