Detailed information for compound 344917

Basic information

Technical information
  • TDR Targets ID: 344917
  • Name: 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-be nzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid
  • MW: 504.498 | Formula: C26H27F3N2O5
  • H donors: 1 H acceptors: 3 LogP: 6.66 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1c(OCCCOc2ccc3c(c2)ccn3C(C(=O)O)CC)ccc2c1onc2C(F)(F)F
  • InChi: 1S/C26H27F3N2O5/c1-3-6-18-22(10-8-19-23(18)36-30-24(19)26(27,28)29)35-14-5-13-34-17-7-9-21-16(15-17)11-12-31(21)20(4-2)25(32)33/h7-12,15,20H,3-6,13-14H2,1-2H3,(H,32,33)
  • InChiKey: CDJPPWZBMMKNCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1-indolyl]butanoic acid
  • 2-[5-[3-[7-propyl-3-(trifluoromethyl)indoxazen-6-yl]oxypropoxy]indol-1-yl]butyric acid

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0062 0.2232 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0244 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0244 1 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0244 1 1
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0062 0.2232 0.2232
Schistosoma mansoni glutathione synthetase 0.0062 0.2232 0.2232
Giardia lamblia Farnesyl diphosphate synthase 0.0244 1 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0062 0.2232 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0062 0.2232 0.2232
Schistosoma mansoni trans-prenyltransferase 0.0062 0.2232 0.2232
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0244 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0062 0.2232 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0244 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0062 0.2232 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0062 0.2232 0.2232
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0244 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0062 0.2232 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0062 0.2232 0.2232
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0062 0.2232 0.2232
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0244 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0062 0.2232 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0062 0.2232 0.5
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0062 0.2232 0.2232
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0244 1 0.5
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0062 0.2232 0.2232
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0244 1 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0062 0.2232 0.2232
Brugia malayi Polyprenyl synthetase family protein 0.0062 0.2232 0.2232
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0062 0.2232 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0244 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0244 1 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0062 0.2232 0.2232
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0244 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0244 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0244 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0244 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0244 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0244 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0062 0.2232 0.2232

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.9 uM Functional activity at human PPAR gamma in Huh7 cells by transactivation assay ChEMBL. 16366601
EC50 (functional) = 5.9 uM Functional activity at human PPAR gamma in Huh7 cells by transactivation assay ChEMBL. 16366601
IC50 (binding) = 1.709 uM Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay ChEMBL. 16366601
IC50 (binding) = 1.709 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.

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