Detailed information for compound 346343

Basic information

Technical information
  • TDR Targets ID: 346343
  • Name: 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)- 1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic a cid
  • MW: 502.482 | Formula: C26H25F3N2O5
  • H donors: 2 H acceptors: 3 LogP: 5.96 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1[nH]cc2C(=O)C(F)(F)F
  • InChi: 1S/C26H25F3N2O5/c1-2-4-19-22(8-6-18-20(14-30-24(18)19)25(34)26(27,28)29)36-12-3-11-35-17-5-7-21-16(13-17)9-10-31(21)15-23(32)33/h5-10,13-14,30H,2-4,11-12,15H2,1H3,(H,32,33)
  • InChiKey: GHGWDIVXERLYFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoro-1-oxoethyl)-1H-indol-6-yl]oxy]propoxy]-1-indolyl]acetic acid
  • 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroethanoyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]ethanoic 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 gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing 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 mansoni nuclear hormone receptor superfamily protein-related 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 delta 441 aa 369 aa 24.7 %
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 alpha 468 aa 397 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis carbonic anhydrase 0.1562 0.3344 0.3848
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0103 0.0072 0.004
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.081 0.0883
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1562 0.3344 0.3861
Echinococcus granulosus carbonic anhydrase 0.1562 0.3344 0.3884
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3907 0.86 1
Echinococcus granulosus carbonic anhydrase II 0.3907 0.86 1
Echinococcus granulosus geminin 0.0352 0.063 0.0725
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1562 0.3344 0.3861
Onchocerca volvulus Diphthamide biosynthesis protein 7 homolog 0.0096 0.0056 0.1742
Toxoplasma gondii hypothetical protein 0.1562 0.3344 0.5
Echinococcus multilocularis carbonic anhydrase II 0.3907 0.86 1
Entamoeba histolytica carbonic anhydrase, putative 0.3376 0.7411 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0248 0.0396 0.0586
Echinococcus multilocularis carbonic anhydrase 0.1562 0.3344 0.3848
Schistosoma mansoni carbonic anhydrase 0.3376 0.7411 0.8608
Loa Loa (eye worm) hypothetical protein 0.0096 0.0056 0.0022
Loa Loa (eye worm) carbonic anhydrase 3 0.3907 0.86 1
Trichomonas vaginalis conserved hypothetical protein 0.4531 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3907 0.86 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.0386 0.0407
Plasmodium falciparum carbonic anhydrase 0.1562 0.3344 0.5
Schistosoma mansoni hypothetical protein 0.0352 0.063 0.0671
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.0386 0.0441
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.3907 0.86 1
Echinococcus granulosus carbonic anhydrase 0.1562 0.3344 0.3884
Mycobacterium leprae Probable transmembrane transport protein 0.0248 0.0396 0.0535
Mycobacterium ulcerans carbonic anhydrase 0.3376 0.7411 0.7411
Brugia malayi hypothetical protein 0.0243 0.0386 0.0407
Loa Loa (eye worm) hypothetical protein 0.1562 0.3344 0.3861
Brugia malayi Putative carbonic anhydrase 5 precursor 0.3907 0.86 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3376 0.7411 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1562 0.3344 0.3861
Loa Loa (eye worm) hypothetical protein 0.2184 0.4736 0.5488
Brugia malayi hypothetical protein 0.0314 0.0545 0.0593
Schistosoma mansoni hypothetical protein 0.1562 0.3344 0.3848
Trichomonas vaginalis conserved hypothetical protein 0.4531 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0072 0.0019
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.1737 0.3736 0.5604
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1887 0.4071 0.6109
Loa Loa (eye worm) hypothetical protein 0.1562 0.3344 0.3861
Schistosoma mansoni carbonic anhydrase-related 0.1562 0.3344 0.3848
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.0386 0.0386
Schistosoma mansoni carbonic anhydrase-related 0.1562 0.3344 0.3848
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0074 0.0006 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.3042 0.6661 1
Schistosoma mansoni hypothetical protein 0.0352 0.063 0.0671
Echinococcus multilocularis geminin 0.0352 0.063 0.0671
Trypanosoma brucei carbonic anhydrase-like protein 0.3907 0.86 0.5
Echinococcus granulosus carbonic anhydrase 0.1562 0.3344 0.3884
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3907 0.86 0.5
Schistosoma mansoni carbonic anhydrase-related 0.1562 0.3344 0.3848
Onchocerca volvulus Putative sulfate transporter 0.0214 0.0322 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0074 0.0006 0.5
Echinococcus granulosus Cyclin dependent kinase 2 associated protein 0.0096 0.0056 0.0058
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.3907 0.86 1
Leishmania major carbonic anhydrase-like protein 0.3907 0.86 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1562 0.3344 0.3861
Brugia malayi Protein kinase domain containing protein 0.0103 0.0072 0.004
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1562 0.3344 0.3861
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1562 0.3344 0.3861
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3907 0.86 0.5
Schistosoma mansoni carbonic anhydrase 0.1562 0.3344 0.3848
Onchocerca volvulus 0.0214 0.0322 1
Echinococcus multilocularis carbonic anhydrase 0.1562 0.3344 0.3848

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.2 uM Functional activity at human PPAR alpha in Huh7 cells by transactivation assay ChEMBL. 16366601
EC50 (functional) = 2.2 uM Functional activity at human PPAR alpha in Huh7 cells by transactivation assay ChEMBL. 16366601
EC50 (functional) = 9.17 uM Functional activity at human PPAR delta in Huh7 cells by transactivation assay ChEMBL. 16366601
EC50 (functional) = 9.17 uM Functional activity at human PPAR delta in Huh7 cells by transactivation assay ChEMBL. 16366601
EC50 (functional) > 10 uM Functional activity at human PPAR gamma in Huh7 cells by transactivation assay ChEMBL. 16366601
EC50 (functional) > 10 uM Functional activity at human PPAR gamma in Huh7 cells by transactivation assay ChEMBL. 16366601
IC50 (binding) = 2.405 uM Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay ChEMBL. 16366601
IC50 (binding) = 2.405 uM Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay ChEMBL. 16366601

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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