Detailed information for compound 345347

Basic information

Technical information
  • TDR Targets ID: 345347
  • Name: 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethy l)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl ]acetic acid
  • MW: 518.525 | Formula: C27H29F3N2O5
  • H donors: 1 H acceptors: 3 LogP: 6.89 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1c(OCCC(CCOc2ccc3c(c2)ccn3CC(=O)O)C)ccc2c1onc2C(F)(F)F
  • InChi: 1S/C27H29F3N2O5/c1-3-4-20-23(8-6-21-25(20)37-31-26(21)27(28,29)30)36-14-11-17(2)10-13-35-19-5-7-22-18(15-19)9-12-32(22)16-24(33)34/h5-9,12,15,17H,3-4,10-11,13-14,16H2,1-2H3,(H,33,34)
  • InChiKey: CLHNZVNBTRJSNX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]-1-indolyl]acetic acid
  • 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]ethanoic acid
  • 2-[5-[3-methyl-5-[7-propyl-3-(trifluoromethyl)indoxazen-6-yl]oxy-pentoxy]indol-1-yl]acetic 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
Leishmania major C-8 sterol isomerase-like protein 0.1896 0.9986 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0636 0.1395 0.0828
Onchocerca volvulus 0.074 0.2106 0.3431
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.09 0.3194 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0636 0.1395 0.5
Loa Loa (eye worm) matrixin family protein 0.1262 0.5665 0.5387
Brugia malayi Matrixin family protein 0.1262 0.5665 0.5387
Schistosoma mansoni hypothetical protein 0.074 0.2106 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1896 0.9986 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1896 0.9986 1
Brugia malayi Hemopexin family protein 0.074 0.2106 0.1588
Loa Loa (eye worm) hypothetical protein 0.1896 0.9986 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1896 0.9986 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0636 0.1395 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0522 0.0619 0.2939
Onchocerca volvulus Matrix metalloproteinase homolog 0.1158 0.4954 1
Loa Loa (eye worm) hypothetical protein 0.0969 0.3667 0.3254
Onchocerca volvulus Matrilysin homolog 0.1158 0.4954 1
Schistosoma mansoni microtubule-associated protein tau 0.0721 0.1978 0.9392
Loa Loa (eye worm) matrixin family protein 0.1158 0.4954 0.4628
Loa Loa (eye worm) hypothetical protein 0.0636 0.1395 0.0828
Mycobacterium ulcerans hydrolase 0.0636 0.1395 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1898 1 1

Activities

Activity type Activity value Assay description Source Reference
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) = 1.368 uM Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay ChEMBL. 16366601
IC50 (binding) = 1.368 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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