Detailed information for compound 226253

Basic information

Technical information
  • TDR Targets ID: 226253
  • Name: 2-oxo-2-(4-propan-2-ylsulfanylphenyl)acetic a cid
  • MW: 224.276 | Formula: C11H12O3S
  • H donors: 1 H acceptors: 3 LogP: 2.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Sc1ccc(cc1)C(=O)C(=O)O)C
  • InChi: 1S/C11H12O3S/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7H,1-2H3,(H,13,14)
  • InChiKey: YICXHYLIJTZGLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-isopropylsulfanylphenyl)-2-oxo-acetic acid
  • 2-[4-(isopropylthio)phenyl]-2-oxoacetic acid
  • 2-oxo-2-(4-propan-2-ylsulfanylphenyl)ethanoic acid
  • 2-[4-(isopropylthio)phenyl]-2-keto-acetic acid

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 kappa, putative 0.0022 0 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0583 0.0803
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.7253 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.9232 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.3424 0.3709
Loa Loa (eye worm) hypothetical protein 0.0047 0.3849 0.4169
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.7253 1
Entamoeba histolytica hypothetical protein 0.0042 0.2994 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.2986 0.4117
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0 0.5
Brugia malayi PHD-finger family protein 0.0029 0.1008 0.1008
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.2994 0.4128
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.2994 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0022 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.2986 0.4117
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.2994 0.3792
Giardia lamblia DINP protein human, muc B family 0.0022 0 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.024 0.026
Trypanosoma brucei unspecified product 0.0022 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.2994 0.4128
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.024 0.0303
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.2994 1
Schistosoma mansoni hypothetical protein 0.0042 0.2994 0.3792
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0 0.5
Echinococcus multilocularis zinc finger protein 0.0023 0.005 0.0069
Loa Loa (eye worm) hypothetical protein 0.005 0.4192 0.4541
Brugia malayi hypothetical protein 0.0042 0.2994 0.2994
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0 0.5
Leishmania major DNA polymerase eta, putative 0.0022 0 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0583 0.0803
Schistosoma mansoni zinc finger protein 0.0023 0.005 0.0063
Entamoeba histolytica hypothetical protein 0.0042 0.2994 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0 0.5
Brugia malayi Bromodomain containing protein 0.0045 0.3411 0.3411
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0583 0.0738
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0022 0 0.5
Echinococcus granulosus zinc finger protein 0.0023 0.005 0.0069
Schistosoma mansoni bromodomain containing protein 0.0074 0.7896 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
PDH active/PDH total (functional) = 51 % Pyruvate dehydrogenase activity in vivo was measured following subcutaneous administration of 1.2 mmol/kg ChEMBL. 7265127
PDH active/PDH total (functional) = 51 % Pyruvate dehydrogenase activity in vivo was measured following subcutaneous administration of 1.2 mmol/kg ChEMBL. 7265127
PDH active/PDH total (functional) = 96 % Pyruvate dehydrogenase active/ Pyruvate dehydrogenase total was measured by sc administering the DCA in rat at a dose of 1.2 mmol/kg ChEMBL. 7265127
PDH active/PDH total (functional) = 96 % Pyruvate dehydrogenase active/ Pyruvate dehydrogenase total was measured by sc administering the DCA in rat at a dose of 1.2 mmol/kg ChEMBL. 7265127
Stimulation (functional) = 26 % Tested for pyruvate oxidation in rat diaphragm, measured as % conversion of [14C]-pyruvate to 14CO2 at 0.5 mM concentration of DCA(dichloroacetic acid) ChEMBL. 7265127
Stimulation (functional) = 26 % Tested for pyruvate oxidation in rat diaphragm, measured as % conversion of [14C]-pyruvate to 14CO2 at 0.5 mM concentration of DCA(dichloroacetic acid) ChEMBL. 7265127
Stimulation (functional) = 162 % Tested for pyruvate oxidation in rat diaphragm, measured as % conversion of [14C]-pyruvate to 14CO2 at 2 mM concentration ChEMBL. 7265127
Stimulation (functional) = 162 % Tested for pyruvate oxidation in rat diaphragm, measured as % conversion of [14C]-pyruvate to 14CO2 at 2 mM concentration ChEMBL. 7265127
Stimulation (functional) = 200 % Percent Stimulation of pyruvate oxidation in rat diaphragm was measured at 2 mM concentration of DCA(dichloroacetic acid) ChEMBL. 7265127
Stimulation (functional) = 200 % Percent Stimulation of pyruvate oxidation in rat diaphragm was measured at 2 mM concentration of DCA(dichloroacetic acid) ChEMBL. 7265127

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

1 literature reference was collected for this gene.

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