Detailed information for compound 1222658

Basic information

Technical information
  • TDR Targets ID: 1222658
  • Name: (E)-3-[3-(2-hydroxyethyl-methylsulfamoyl)-4-m ethylphenyl]prop-2-enoic acid
  • MW: 299.343 | Formula: C13H17NO5S
  • H donors: 2 H acceptors: 5 LogP: 0.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(S(=O)(=O)c1cc(/C=C/C(=O)O)ccc1C)C
  • InChi: 1S/C13H17NO5S/c1-10-3-4-11(5-6-13(16)17)9-12(10)20(18,19)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-5+
  • InChiKey: MNUHDRSCIAYZCR-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-(2-hydroxyethyl-methylsulfamoyl)-4-methylphenyl]prop-2-enoic acid
  • 3-[3-(2-hydroxyethyl-methyl-sulfamoyl)-4-methyl-phenyl]prop-2-enoic acid
  • (E)-3-[3-(2-hydroxyethyl-methyl-sulfamoyl)-4-methyl-phenyl]prop-2-enoic acid
  • 3-[3-(2-hydroxyethyl-methyl-sulfamoyl)-4-methyl-phenyl]acrylic acid
  • (E)-3-[3-(2-hydroxyethyl-methyl-sulfamoyl)-4-methyl-phenyl]acrylic acid
  • (E)-3-{3-[(2-Hydroxy-ethyl)-methyl-sulfamoyl]-4-methyl-phenyl}-acrylic acid
  • MLS000590547
  • SMR000217586
  • STOCK2S-93439

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0065 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 1 1
Echinococcus multilocularis tar DNA binding protein 0.0065 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Loa Loa (eye worm) RNA binding protein 0.0065 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Brugia malayi TAR-binding protein 0.0065 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Loa Loa (eye worm) TAR-binding protein 0.0065 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 44.6684 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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

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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