Detailed information for compound 1359219

Basic information

Technical information
  • TDR Targets ID: 1359219
  • Name: [2-(4-acetamidophenyl)-2-oxoethyl] 3-[(4-etho xyphenyl)sulfonylamino]propanoate
  • MW: 448.489 | Formula: C21H24N2O7S
  • H donors: 2 H acceptors: 5 LogP: 1.64 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)S(=O)(=O)NCCC(=O)OCC(=O)c1ccc(cc1)NC(=O)C
  • InChi: 1S/C21H24N2O7S/c1-3-29-18-8-10-19(11-9-18)31(27,28)22-13-12-21(26)30-14-20(25)16-4-6-17(7-5-16)23-15(2)24/h4-11,22H,3,12-14H2,1-2H3,(H,23,24)
  • InChiKey: NHEVGVUNWUZALA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(4-acetamidophenyl)-2-oxo-ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
  • 3-[(4-ethoxyphenyl)sulfonylamino]propanoic acid [2-(4-acetamidophenyl)-2-oxoethyl] ester
  • 3-[(4-ethoxyphenyl)sulfonylamino]propionic acid [2-(4-acetamidophenyl)-2-keto-ethyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.2764 0.2764
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0293 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0293 0.5
Onchocerca volvulus 0.006 0.3221 0.5
Echinococcus granulosus dna polymerase eta 0.0054 0.2764 0.844
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0293 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0293 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.2764 0.844
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0293 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.006 0.3221 1
Leishmania major hypothetical protein, conserved 0.006 0.3221 1
Schistosoma mansoni hypothetical protein 0.006 0.3221 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.2764 0.844
Giardia lamblia DINP protein human, muc B family 0.0023 0.0293 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.006 0.3221 0.3016
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0293 0.0293
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0866 0.1957
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0293 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.1473 0.403
Leishmania major DNA polymerase eta, putative 0.0038 0.1473 0.403
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.2764 0.844
Leishmania major hypothetical protein, conserved 0.003 0.0866 0.1957
Echinococcus granulosus tissue type plasminogen activator 0.006 0.3221 1
Brugia malayi hypothetical protein 0.003 0.0866 0.0866
Toxoplasma gondii kringle domain-containing protein 0.006 0.3221 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.2764 0.2545
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0866 0.2319
Leishmania major DNA polymerase eta, putative 0.0054 0.2764 0.844
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1473 0.2578
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.2764 1
Brugia malayi Protein kinase domain containing protein 0.006 0.3221 0.3221
Loa Loa (eye worm) hypothetical protein 0.003 0.0866 0.059
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.3221 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0866 0.1957
Echinococcus multilocularis tissue type plasminogen activator 0.006 0.3221 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Brugia malayi Kringle domain containing protein 0.006 0.3221 0.3221
Loa Loa (eye worm) hypothetical protein 0.006 0.3221 0.3016
Plasmodium vivax cysteine repeat modular protein 1, putative 0.006 0.3221 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0293 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 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) 2.5119 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 44.6684 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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