Detailed information for compound 113598

Basic information

Technical information
  • TDR Targets ID: 113598
  • Name: [6-acetyl-3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1 ,3-thiazolidin-5-ylidene)methyl]phenoxy]methy l]-2-propylphenyl] acetate
  • MW: 469.573 | Formula: C24H23NO5S2
  • H donors: 1 H acceptors: 3 LogP: 5.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(COc2ccc(cc2)/C=C/2\SC(=S)NC2=O)ccc(c1OC(=O)C)C(=O)C
  • InChi: 1S/C24H23NO5S2/c1-4-5-20-17(8-11-19(14(2)26)22(20)30-15(3)27)13-29-18-9-6-16(7-10-18)12-21-23(28)25-24(31)32-21/h6-12H,4-5,13H2,1-3H3,(H,25,28,31)/b21-12-
  • InChiKey: PTPAYKPAYWRKGJ-MTJSOVHGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-acetyl-3-[[4-[(Z)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2-propyl-phenyl] acetate
  • acetic acid [6-acetyl-3-[[4-[(Z)-(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]phenoxy]methyl]-2-propylphenyl] ester
  • [6-ethanoyl-3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2-propyl-phenyl] ethanoate
  • acetic acid [6-acetyl-3-[[4-[(Z)-(4-keto-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2-propyl-phenyl] ester

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
Leishmania major DNA polymerase eta, putative 0.0045 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1062 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 1 1
Leishmania major hypothetical protein, conserved 0.0025 0.3135 0.2319
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.1062 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3135 0.2319
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.3135 0.2319
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.1062 0.5
Giardia lamblia DINP protein human, muc B family 0.0019 0.1062 0.5
Echinococcus granulosus dna polymerase eta 0.0045 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.1062 0.1062
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.1062 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.3135 0.2319
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1062 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.1062 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.1062 0.5
Leishmania major DNA polymerase eta, putative 0.0031 0.533 0.4775
Echinococcus multilocularis dna polymerase eta 0.0045 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3135 0.5
Brugia malayi hypothetical protein 0.0025 0.3135 0.3135
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3135 0.2319
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.533 1
Trypanosoma brucei DNA polymerase eta, putative 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.533 0.4775
Schistosoma mansoni DNA polymerase eta 0.0045 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3135 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.3135 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33 uM Compound was evaluated for the inhibition of cathepsin D at concentration of 4.15 microg/mL ChEMBL. No reference
IC50 (binding) = 33 uM Compound was evaluated for the inhibition of cathepsin D at concentration of 4.15 microg/mL ChEMBL. No reference
Inhibition (functional) = 0 % Evaluated for the inhibition of fluorescence quenching before the release of 7-amido-4-methylcourmarin (AMC). ChEMBL. No reference
Inhibition (binding) = 17 % Compound was evaluated for the inhibition of leucine amino peptidase. ChEMBL. No reference
Inhibition (binding) = 17 % Compound was evaluated for the inhibition of leucine amino peptidase. 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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