Detailed information for compound 441418

Basic information

Technical information
  • TDR Targets ID: 441418
  • Name: 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethy l)phenyl]-1,2,4-thiadiazol-3-yl]methylsulfany l]phenoxy]propanoic acid
  • MW: 468.512 | Formula: C21H19F3N2O3S2
  • H donors: 1 H acceptors: 4 LogP: 5.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(Oc1ccc(cc1C)SCc1nsc(n1)c1ccc(cc1)C(F)(F)F)(C)C
  • InChi: 1S/C21H19F3N2O3S2/c1-12-10-15(8-9-16(12)29-20(2,3)19(27)28)30-11-17-25-18(31-26-17)13-4-6-14(7-5-13)21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28)
  • InChiKey: RJFFDLMVDVMUFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]methylthio]phenoxy]propanoic acid
  • 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]methylthio]phenoxy]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.4887 1 1
Loa Loa (eye worm) hypothetical protein 0.0489 0.0828 0.0828
Brugia malayi Serine protease Z688.6 precursor 0.015 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.015 0.0121 0.0121
Toxoplasma gondii prolyl endopeptidase 0.0489 0.0828 0.2002
Toxoplasma gondii hypothetical protein 0.0489 0.0828 0.2002
Schistosoma mansoni histone deacetylase 0.0153 0.0127 0.0127
Trypanosoma cruzi hypothetical protein, conserved 0.0489 0.0828 0.1525
Onchocerca volvulus Prolyl endopeptidase homolog 0.0489 0.0828 0.0715
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0489 0.0828 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.2696 0.5429 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0489 0.0828 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0489 0.0828 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0153 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.015 0.0121 0.0121
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.015 0.0121 0.0121
Toxoplasma gondii serine carboxypeptidase s28 protein 0.015 0.0121 0.0294
Echinococcus multilocularis histone deacetylase 1 0.0153 0.0127 0.0127
Brugia malayi Serine protease Z688.6 precursor 0.015 0.0121 0.0121
Loa Loa (eye worm) histone deacetylase 1 0.0153 0.0127 0.0127
Trypanosoma brucei histone deacetylase 1 0.0153 0.0127 0.0235
Entamoeba histolytica hypothetical protein, conserved 0.0489 0.0828 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.4887 1 1
Trypanosoma cruzi oligopeptidase b 0.0489 0.0828 0.1525
Trichomonas vaginalis conserved hypothetical protein 0.0489 0.0828 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.2696 0.5429 0.5429
Loa Loa (eye worm) prolyl oligopeptidase 0.4887 1 1
Plasmodium falciparum histone deacetylase 1 0.0153 0.0127 0.1538
Echinococcus multilocularis acylamino acid releasing enzyme 0.0489 0.0828 0.0828
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0489 0.0828 0.1525
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0489 0.0828 0.5
Schistosoma mansoni histone deacetylase 0.0153 0.0127 0.0127
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0489 0.0828 0.0828
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.2797 0.564 0.564
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0153 0.0127 0.0084
Giardia lamblia Alanyl dipeptidyl peptidase 0.0489 0.0828 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0489 0.0828 0.1525
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0153 0.0127 0.0084
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.2696 0.5429 1
Echinococcus multilocularis histone deacetylase 3 0.0153 0.0127 0.0127
Leishmania major oligopeptidase b 0.0489 0.0828 0.1525
Echinococcus granulosus prolyl endopeptidase 0.0489 0.0828 0.0828
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0153 0.0127 0.0084
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.2075 0.4134 1
Trichomonas vaginalis histone deacetylase, putative 0.0153 0.0127 0.0084
Echinococcus granulosus histone deacetylase 6 0.0098 0.0013 0.0013
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0489 0.0828 0.0828
Trichomonas vaginalis histone deacetylase, putative 0.0153 0.0127 0.0084
Leishmania major histone deacetylase, putative 0.0153 0.0127 0.0235
Echinococcus multilocularis histone deacetylase 6 0.0098 0.0013 0.0013
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.2696 0.5429 1
Trypanosoma cruzi hypothetical protein, conserved 0.0489 0.0828 0.1525
Echinococcus granulosus histone deacetylase 3 0.0153 0.0127 0.0127
Brugia malayi histone deacetylase 3 (HD3) 0.0153 0.0127 0.0127
Brugia malayi prolyl oligopeptidase family protein 0.0489 0.0828 0.0828
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.2797 0.564 0.564
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0489 0.0828 1
Trypanosoma brucei prolyl endopeptidase 0.0489 0.0828 0.1525
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0489 0.0828 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0127 0.0127
Plasmodium vivax histone deacetylase 1, putative 0.0153 0.0127 0.1538
Toxoplasma gondii histone deacetylase HDAC3 0.0153 0.0127 0.0308
Loa Loa (eye worm) hypothetical protein 0.111 0.2123 0.2123
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.071 0.071
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.015 0.0121 0.0121
Leishmania major histone deacetylase, putative 0.0153 0.0127 0.0235
Brugia malayi hypothetical protein 0.1586 0.3114 0.3114
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0489 0.0828 0.0828
Brugia malayi Histone deacetylase 1 0.0153 0.0127 0.0127
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0489 0.0828 0.1525
Loa Loa (eye worm) hypothetical protein 0.015 0.0121 0.0121
Brugia malayi Serine carboxypeptidase S28 family protein 0.015 0.0121 0.0121
Entamoeba histolytica prolyl oligopeptidase family protein 0.0489 0.0828 1
Mycobacterium tuberculosis Probable peptidase 0.0489 0.0828 0.5
Echinococcus granulosus histone deacetylase 1 0.0153 0.0127 0.0127
Trypanosoma cruzi oligopeptidase b 0.0489 0.0828 0.1525
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0489 0.0828 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.2696 0.5429 1
Trichomonas vaginalis histone deacetylase, putative 0.0153 0.0127 0.0084
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0489 0.0828 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.2696 0.5429 0.5429
Plasmodium vivax hypothetical protein, conserved 0.0489 0.0828 1
Trypanosoma brucei oligopeptidase b 0.0489 0.0828 0.1525
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.2696 0.5429 1
Loa Loa (eye worm) hypothetical protein 0.1586 0.3114 0.3114
Schistosoma mansoni histone deacetylase hda2 0.0098 0.0013 0.0013
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.4887 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0506 0.0862 0.0862
Echinococcus granulosus acylamino acid releasing enzyme 0.0489 0.0828 0.0828
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.015 0.0121 0.0224
Loa Loa (eye worm) prolyl oligopeptidase 0.0489 0.0828 0.0828
Echinococcus multilocularis prolyl endopeptidase 0.0489 0.0828 0.0828
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0489 0.0828 0.1525
Entamoeba histolytica prolyl oligopeptidase family protein 0.0489 0.0828 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0153 0.0127 0.0235
Giardia lamblia Alanyl dipeptidyl peptidase 0.0489 0.0828 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0489 0.0828 0.2002
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.015 0.0121 0.0224
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0489 0.0828 0.0828
Brugia malayi prolyl oligopeptidase family protein 0.2696 0.5429 0.5429
Giardia lamblia Histone deacetylase 0.0153 0.0127 0.0084
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0489 0.0828 0.1525
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.015 0.0121 0.0224
Trichomonas vaginalis histone deacetylase, putative 0.0153 0.0127 0.0084
Trypanosoma brucei prolyl oligopeptidase, putative 0.0489 0.0828 0.1525
Trichomonas vaginalis histone deacetylase, putative 0.0153 0.0127 0.0084
Plasmodium falciparum peptidase, putative 0.0489 0.0828 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.2696 0.5429 0.5429
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0489 0.0828 0.1525
Trypanosoma cruzi histone deacetylase 1, putative 0.0153 0.0127 0.0235
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0506 0.0862 0.0862
Brugia malayi prolyl oligopeptidase family protein 0.0489 0.0828 0.0828
Trichomonas vaginalis histone deacetylase, putative 0.0153 0.0127 0.0084
Loa Loa (eye worm) histone deacetylase 3 0.0153 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0489 0.0828 0.0828
Entamoeba histolytica histone deacetylase, putative 0.0153 0.0127 0.0084
Trypanosoma cruzi prolyl endopeptidase 0.0489 0.0828 0.1525
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.015 0.0121 0.0121
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.2797 0.564 0.564
Toxoplasma gondii histone deacetylase HDAC2 0.0153 0.0127 0.0308
Brugia malayi prolyl oligopeptidase family protein 0.0489 0.0828 0.0828
Loa Loa (eye worm) hypothetical protein 0.015 0.0121 0.0121
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.4887 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 38 % Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity relative to (S)-2- {2-[1-Ethyl-3-(4-trifluoromethoxyphenyl)ureido] indan-5-ylsulfanyl}-2- methylpropionic acid ChEMBL. 17608467
Activity (functional) = 38 % Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity relative to (S)-2- {2-[1-Ethyl-3-(4-trifluoromethoxyphenyl)ureido] indan-5-ylsulfanyl}-2- methylpropionic acid ChEMBL. 17608467
Activity (functional) = 67 % Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity relative to standard agonist ChEMBL. 17608467
Activity (functional) = 67 % Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity relative to standard agonist ChEMBL. 17608467
EC50 (functional) = 26 nM Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity ChEMBL. 17608467
EC50 (functional) = 26 nM Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay ChEMBL. 18155554
EC50 (functional) = 26 nM Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity ChEMBL. 17608467
EC50 (functional) = 26 nM Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay ChEMBL. 18155554
EC50 (functional) = 425 nM Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity ChEMBL. 17608467
EC50 (functional) = 425 nM Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay ChEMBL. 18155554
EC50 (functional) = 425 nM Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity ChEMBL. 17608467
EC50 (functional) = 425 nM Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay ChEMBL. 18155554
EC50 (functional) > 3000 nM Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity ChEMBL. 17608467
EC50 (functional) > 3000 nM Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay ChEMBL. 18155554
EC50 (functional) > 3000 nM Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity ChEMBL. 17608467
EC50 (functional) > 3000 nM Agonist activity at human PPARgamma-Gal4 in HEK293 cells by luciferase reporter assay ChEMBL. 18155554
Inhibition (functional) = 38 % Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay relative to (S)-2-{2-[1-ethyl-3-(4-trifluoro-methoxyphenyl)ureido]indan-5-ylsulfanyl}-2-methylpropionic acid ChEMBL. 18155554
Inhibition (functional) = 38 % Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay relative to (S)-2-{2-[1-ethyl-3-(4-trifluoro-methoxyphenyl)ureido]indan-5-ylsulfanyl}-2-methylpropionic acid ChEMBL. 18155554
Inhibition (functional) = 67 % Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay relative to {4-[2-methoxy-3-(4-trifluoromethyl-phenoxy)-propylsulfanyl]-2-methyl-phenoxy}-acetic acid ChEMBL. 18155554
Inhibition (functional) = 67 % Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay relative to {4-[2-methoxy-3-(4-trifluoromethyl-phenoxy)-propylsulfanyl]-2-methyl-phenoxy}-acetic acid ChEMBL. 18155554

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.