Detailed information for compound 503492

Basic information

Technical information
  • TDR Targets ID: 503492
  • Name: 2-methyl-2-[[2-[[4-(trifluoromethoxy)phenyl]c arbamoylamino]-2,3-dihydro-1H-inden-5-yl]sulf anyl]propanoic acid
  • MW: 454.463 | Formula: C21H21F3N2O4S
  • H donors: 3 H acceptors: 3 LogP: 4.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1Cc2c(C1)ccc(c2)SC(C(=O)O)(C)C)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C21H21F3N2O4S/c1-20(2,18(27)28)31-17-8-3-12-9-15(10-13(12)11-17)26-19(29)25-14-4-6-16(7-5-14)30-21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,27,28)(H2,25,26,29)
  • InChiKey: CZJAPAIWDHFJDF-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-methyl-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indan-5-yl]sulfanyl-propanoic acid
  • 2-methyl-2-[[2-[[oxo-[4-(trifluoromethoxy)anilino]methyl]amino]-5-indanyl]thio]propanoic acid
  • 2-methyl-2-[[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indan-5-yl]thio]propionic acid
  • 2-methyl-2-[[2-[[oxo-[[4-(trifluoromethoxy)phenyl]amino]methyl]amino]-5-indanyl]thio]propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Peroxisome proliferator-activated receptor alpha 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 375 aa 25.1 %
Echinococcus multilocularis ecdysone induced protein 78C Peroxisome proliferator-activated receptor alpha   468 aa 409 aa 30.8 %
Echinococcus granulosus ecdysone induced protein 78C Peroxisome proliferator-activated receptor alpha   468 aa 409 aa 30.8 %
Brugia malayi Steroid receptor seven-up type 2 Peroxisome proliferator-activated receptor alpha   468 aa 381 aa 24.1 %
Schistosoma mansoni retinoic acid receptor RXR Peroxisome proliferator-activated receptor alpha   468 aa 398 aa 28.4 %
Loa Loa (eye worm) hypothetical protein Peroxisome proliferator-activated receptor alpha   468 aa 376 aa 27.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0056 0.0481 0.0481
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0056 0.0481 1
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0406 0.8678 0.8612
Leishmania major oxidoreductase-like protein 0.0056 0.0481 1
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0056 0.0481 1
Onchocerca volvulus 0.0056 0.0481 0.0481
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0056 0.0481 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0056 0.0481 1
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0056 0.0481 0.5
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0462 1 1
Schistosoma mansoni alcohol dehydrogenase 0.0462 1 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0056 0.0481 0.5
Mycobacterium ulcerans quinone reductase Qor 0.0056 0.0481 0.0481
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0056 0.0481 0.0481
Leishmania major d-xylulose reductase, putative 0.0056 0.0481 1
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0462 1 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0056 0.0481 0.0481
Mycobacterium ulcerans short-chain dehydrogenase 0.0056 0.0481 0.0481
Mycobacterium ulcerans quinone oxidoreductase 0.0056 0.0481 0.0481
Mycobacterium ulcerans oxidoreductase FadB5 0.0056 0.0481 0.0481
Leishmania major zinc binding dehydrogenase-like protein 0.0056 0.0481 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0056 0.0481 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0462 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0056 0.0481 0.0481
Leishmania major oxidoreductase, putative 0.0056 0.0481 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0481 0.0481
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0422 0.9069 0.9022
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase Adh 0.0056 0.0481 0.0481
Trypanosoma cruzi oxidoreductase, putative 0.0056 0.0481 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0056 0.0481 0.5
Trypanosoma brucei oxidoreductase, putative 0.0056 0.0481 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0056 0.0481 0.5
Mycobacterium ulcerans polyketide synthase 0.0056 0.0481 0.0481
Mycobacterium ulcerans Zn-dependent alcohol dehydrogenase, AdhX 0.0056 0.0481 0.0481
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0056 0.0481 1
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0462 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0481 0.0481
Mycobacterium ulcerans quinone oxidoreductase 0.0056 0.0481 0.0481
Leishmania major quinone oxidoreductase, putative 0.0056 0.0481 1
Mycobacterium ulcerans NADPH quinone oxidoreductase FadB4 0.0056 0.0481 0.0481
Onchocerca volvulus Putative alcohol dehydrogenase 0.0462 1 1
Mycobacterium ulcerans oxidoreductase 0.0056 0.0481 0.0481
Mycobacterium ulcerans dehydrogenase 0.0056 0.0481 0.0481
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0462 1 1
Trypanosoma brucei oxidoreductase, putative 0.0056 0.0481 1
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase AdhC 0.0056 0.0481 0.0481
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0056 0.0481 0.0481
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0056 0.0481 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0056 0.0481 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0056 0.0481 0.5
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0056 0.0481 0.5
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0462 1 1
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0462 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0056 0.0481 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0056 0.0481 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0462 1 1
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0406 0.8678 0.8612
Trypanosoma cruzi oxidoreductase, putative 0.0056 0.0481 1
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0462 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.096 uM Agonist activity at rat PPARalpha in rat H4IIE cells assesed as gene induction ChEMBL. 18029176
EC50 (functional) = 0.096 uM Agonist activity at rat PPARalpha in rat H4IIE cells assesed as gene induction ChEMBL. 18029176

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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