Detailed information for compound 256932

Basic information

Technical information
  • TDR Targets ID: 256932
  • Name: 2-[4-[2-[4-hexyl-1-[(3-methoxyphenyl)methyl]- 5-oxo-1,2,4-triazol-3-yl]ethyl]phenoxy]-2-met hylpropanoic acid
  • MW: 495.61 | Formula: C28H37N3O5
  • H donors: 1 H acceptors: 3 LogP: 5.41 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCn1c(CCc2ccc(cc2)OC(C(=O)O)(C)C)nn(c1=O)Cc1cccc(c1)OC
  • InChi: 1S/C28H37N3O5/c1-5-6-7-8-18-30-25(29-31(27(30)34)20-22-10-9-11-24(19-22)35-4)17-14-21-12-15-23(16-13-21)36-28(2,3)26(32)33/h9-13,15-16,19H,5-8,14,17-18,20H2,1-4H3,(H,32,33)
  • InChiKey: MBBHBQQBNLSENT-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[2-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]ethyl]phenoxy]-2-methyl-propanoic acid
  • 2-[4-[2-(4-hexyl-5-keto-1-m-anisyl-1,2,4-triazol-3-yl)ethyl]phenoxy]-2-methyl-propionic acid
  • 2-[4-[2-[4-hexyl-5-keto-1-(3-methoxybenzyl)-1,2,4-triazol-3-yl]ethyl]phenoxy]-2-methyl-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 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0223 0.437 1
Onchocerca volvulus 0.0223 0.437 1
Loa Loa (eye worm) oxidoreductase 0.0223 0.437 1
Giardia lamblia Aldose reductase 0.0223 0.437 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0223 0.437 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0223 0.437 1
Onchocerca volvulus 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase 0.0223 0.437 1
Onchocerca volvulus 0.0223 0.437 1
Plasmodium falciparum aldehyde reductase, putative 0.0065 0 0.5
Giardia lamblia Aldose reductase 0.0223 0.437 0.5
Echinococcus granulosus aldo keto reductase 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Echinococcus multilocularis aldehyde reductase 0.0158 0.2588 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Plasmodium falciparum aldo-keto reductase, putative 0.0065 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Echinococcus granulosus hypothetical protein 0.0223 0.437 1
Loa Loa (eye worm) oxidoreductase 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase 0.0223 0.437 1
Schistosoma mansoni aldo-keto reductase 0.0223 0.437 0.437
Trypanosoma cruzi aldo-keto reductase 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0223 0.437 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0223 0.437 1
Echinococcus granulosus aldehyde reductase 0.0158 0.2588 0.5922
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase 0.0223 0.437 1
Onchocerca volvulus 0.0223 0.437 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0065 0 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase 0.0223 0.437 1
Schistosoma mansoni pol-related 0.0223 0.437 0.437
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0223 0.437 1
Onchocerca volvulus 0.0223 0.437 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Mycobacterium ulcerans oxidoreductase 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Trypanosoma brucei aldo-keto reductase, putative 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0223 0.437 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0223 0.437 1
Plasmodium vivax aldehyde reductase, putative 0.0065 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0223 0.437 1
Toxoplasma gondii aldose reductase, putative 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0223 0.437 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase 0.0223 0.437 1
Mycobacterium leprae Conserved hypothetical protein 0.0158 0.2588 0.5922
Echinococcus multilocularis aldo keto reductase 0.0223 0.437 1
Loa Loa (eye worm) oxidoreductase 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Entamoeba histolytica aldose reductase, putative 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Entamoeba histolytica aldose reductase, putative 0.0223 0.437 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0223 0.437 1
Entamoeba histolytica aldose reductase, putative 0.0223 0.437 1
Leishmania major aldo-keto reductase-like protein 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Loa Loa (eye worm) oxidoreductase 0.0223 0.437 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0223 0.437 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0223 0.437 1
Schistosoma mansoni aldo-keto reductase 0.0223 0.437 0.437
Onchocerca volvulus 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Trypanosoma brucei prostaglandin f synthase 0.0223 0.437 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0223 0.437 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0223 0.437 1
Leishmania major prostaglandin f synthase, putative 0.0223 0.437 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined; Not determined ChEMBL. 14613314
EC50 (functional) = 2200 nM Cotransfection activity against human Peroxisome proliferator activated receptor alpha ChEMBL. 14613314
EC50 (functional) = 2200 nM Cotransfection activity against human Peroxisome proliferator activated receptor alpha ChEMBL. 14613314
EC50 (functional) = 2600 nM Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined ChEMBL. 14613314
EC50 (functional) = 2600 nM Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined ChEMBL. 14613314
Inhibition (binding) Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor alpha was determined; Not determined ChEMBL. 14613314
Inhibition (binding) Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma; Not determined ChEMBL. 14613314
Inhibition (binding) Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined; Not determined ChEMBL. 14613314
ND (binding) 0 Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor alpha was determined; Not determined ChEMBL. 14613314
ND (binding) 0 Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma; Not determined ChEMBL. 14613314
ND (binding) 0 Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined; Not determined ChEMBL. 14613314
ND (functional) 0 Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined; Not determined ChEMBL. 14613314

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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