Detailed information for compound 1486907

Basic information

Technical information
  • TDR Targets ID: 1486907
  • Name: [2-[(4-acetylphenyl)amino]-2-oxoethyl] 2-thio phen-3-ylacetate
  • MW: 317.36 | Formula: C16H15NO4S
  • H donors: 1 H acceptors: 3 LogP: 1.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)C(=O)C)COC(=O)Cc1cscc1
  • InChi: 1S/C16H15NO4S/c1-11(18)13-2-4-14(5-3-13)17-15(19)9-21-16(20)8-12-6-7-22-10-12/h2-7,10H,8-9H2,1H3,(H,17,19)
  • InChiKey: ZQGJYHHOSYTCPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(4-acetylphenyl)amino]-2-oxo-ethyl] 2-(3-thienyl)acetate
  • 2-(3-thienyl)acetic acid [2-[(4-acetylphenyl)amino]-2-oxoethyl] ester
  • 2-(3-thienyl)acetic acid [2-[(4-acetylphenyl)amino]-2-keto-ethyl] ester
  • [2-[(4-ethanoylphenyl)amino]-2-oxo-ethyl] 2-thiophen-3-ylethanoate
  • T0511-9496
  • ZINC03253790

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
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
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
Brugia malayi RNA recognition motif domain containing 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
Loa Loa (eye worm) RNA 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
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Schistosoma mansoni 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
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
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
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.32 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0276 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0184 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0276 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.32 1
Brugia malayi TAR-binding protein 0.0076 0.32 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0276 1
Brugia malayi RNA binding protein 0.0076 0.32 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0276 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.32 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.32 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 1 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.32 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.32 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.32 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.32 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.32 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0276 1
Brugia malayi hypothetical protein 0.003 0.0276 0.0861
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0276 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.32 1
Leishmania major hypothetical protein, conserved 0.003 0.0276 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.32 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0184 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0276 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 6.97 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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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