Detailed information for compound 428255

Basic information

Technical information
  • TDR Targets ID: 428255
  • Name: (3Z)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[ 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]p henyl]methyl]butanoic acid
  • MW: 516.56 | Formula: C30H29FN2O5
  • H donors: 1 H acceptors: 3 LogP: 6.25 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(/C(=N\OCc1ccc(cc1)F)/C)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
  • InChi: 1S/C30H29FN2O5/c1-20(33-37-19-23-8-12-25(31)13-9-23)27(30(34)35)18-22-10-14-26(15-11-22)36-17-16-28-21(2)38-29(32-28)24-6-4-3-5-7-24/h3-15,27H,16-19H2,1-2H3,(H,34,35)/b33-20-
  • InChiKey: XXZBELJQKKGJRL-UCMJSZAQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3Z)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
  • (3Z)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]methyl]butanoic acid
  • (3Z)-3-(4-fluorobenzyl)oximino-2-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzyl]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References
Homo sapiens 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 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
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
Loa Loa (eye worm) hypothetical protein 0.0113 0.2032 0.6993
Echinococcus multilocularis ryanodine receptor 44f 0.0144 0.2837 0.7055
Schistosoma mansoni hypothetical protein 0.0285 0.6416 0.6309
Loa Loa (eye worm) hypothetical protein 0.0147 0.2905 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0366 0.5
Loa Loa (eye worm) MBCTL1 0.0053 0.0531 0.1827
Leishmania major cysteine desulfhydrase 0.0295 0.6648 1
Echinococcus multilocularis ryanodine receptor 44f 0.0113 0.2032 0.4755
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0178 0.3698 1
Echinococcus multilocularis muscleblind protein 0.0147 0.2905 0.7249
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0064 0.0806 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0366 0.0078
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0366 0.0078
Brugia malayi cation channel family protein 0.0076 0.1109 0.2229
Schistosoma mansoni ryanodine receptor related 0.0178 0.3698 0.351
Loa Loa (eye worm) hypothetical protein 0.0147 0.2905 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0531 0.0495
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0531 0.0471
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0531 0.0471
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0185 0.3869 1
Echinococcus granulosus ryanodine receptor 44f 0.0113 0.2032 0.4755
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0531 0.0471
Loa Loa (eye worm) hypothetical protein 0.0053 0.0531 0.1827
Echinococcus granulosus ryanodine receptor 44f 0.0144 0.2837 0.7055
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0531 0.0248
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0366 0.0078
Loa Loa (eye worm) hypothetical protein 0.0047 0.0366 0.126
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0055 0.0558 0.0275
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.0123
Onchocerca volvulus 0.0047 0.0366 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0366 0.126
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0064 0.0806 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0531 0.0471
Loa Loa (eye worm) ryanodine receptor 0.0067 0.0865 0.2976
Brugia malayi Muscleblind-like protein 0.0147 0.2905 0.7621
Loa Loa (eye worm) ryanodine receptor 0.0042 0.0242 0.0834
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0185 0.3869 1
Echinococcus granulosus muscleblind protein 0.0147 0.2905 0.7249
Echinococcus multilocularis muscleblind protein 1 0.0147 0.2905 0.7249

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5 nM Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019
EC50 (functional) = 5 nM Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019
EC50 (functional) = 596 nM Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019
EC50 (functional) = 596 nM Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019

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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