Detailed information for compound 1178200

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.374 | Formula: C21H18F2N2O6
  • H donors: 1 H acceptors: 4 LogP: 3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N(Cc1cccc(c1)OCc1coc(n1)c1ccc(cc1F)F)CC(=O)O
  • InChi: 1S/C21H18F2N2O6/c1-29-21(28)25(10-19(26)27)9-13-3-2-4-16(7-13)30-11-15-12-31-20(24-15)17-6-5-14(22)8-18(17)23/h2-8,12H,9-11H2,1H3,(H,26,27)
  • InChiKey: ZYLUUHBSGBPDTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0034 0.0068 0.0068
Brugia malayi MH2 domain containing protein 0.0052 0.0316 0.0316
Loa Loa (eye worm) TAR-binding protein 0.041 0.5192 0.5192
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0068 0.0068
Schistosoma mansoni smad1 5 8 and 0.0052 0.0316 0.0471
Loa Loa (eye worm) RNA binding protein 0.041 0.5192 0.5192
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0085 0.0034
Loa Loa (eye worm) Smad1 0.0052 0.0316 0.0316
Brugia malayi Pre-SET motif family protein 0.0244 0.2932 0.2932
Brugia malayi MH2 domain containing protein 0.0052 0.0316 0.0316
Echinococcus multilocularis mothers against decapentaplegic 5 0.0052 0.0316 0.0486
Brugia malayi TAR-binding protein 0.041 0.5192 0.5192
Schistosoma mansoni smad1 5 8 and 0.0052 0.0316 0.0471
Loa Loa (eye worm) hypothetical protein 0.0035 0.0085 0.0085
Plasmodium vivax SET domain protein, putative 0.0035 0.0085 0.5
Schistosoma mansoni smad 0.0052 0.0316 0.0471
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.2932 0.2932
Echinococcus multilocularis Smad4 0.0052 0.0316 0.0486
Echinococcus granulosus Smad4 0.0052 0.0316 0.0486
Loa Loa (eye worm) MH2 domain-containing protein 0.0052 0.0316 0.0316
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0052 0.0316 0.0486
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0068 0.0068
Schistosoma mansoni tar DNA-binding protein 0.041 0.5192 0.969
Schistosoma mansoni tar DNA-binding protein 0.041 0.5192 0.969
Schistosoma mansoni tar DNA-binding protein 0.041 0.5192 0.969
Brugia malayi MH1 domain containing protein 0.0052 0.0316 0.0316
Echinococcus multilocularis smad 0.0052 0.0316 0.0486
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0052 0.0316 0.0471
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0085 0.0033
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0068 0.00000075333
Schistosoma mansoni smad1 5 8 and 0.0052 0.0316 0.0471
Echinococcus multilocularis tar DNA binding protein 0.041 0.5192 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0052 0.0316 0.0316
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0085 0.0033
Brugia malayi RNA binding protein 0.041 0.5192 0.5192
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0085 0.0034
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.106 0.106
Brugia malayi Smad1 0.0052 0.0316 0.0316
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0085 0.5
Schistosoma mansoni tar DNA-binding protein 0.041 0.5192 0.969
Brugia malayi Pre-SET motif family protein 0.0035 0.0085 0.0085
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0068 0.00000075333
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0422 0.5356 1
Trichomonas vaginalis set domain proteins, putative 0.0278 0.3391 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0085 0.0034
Echinococcus granulosus smad 0.0052 0.0316 0.0486
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.041 0.5192 0.5192
Brugia malayi MH1 domain containing protein 0.0052 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0107 0.106 0.106
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.106 0.106
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0068 0.0068
Schistosoma mansoni hypothetical protein 0.0073 0.06 0.1008
Echinococcus granulosus TGF beta signal transducer SmadC 0.0052 0.0316 0.0486
Schistosoma mansoni tar DNA-binding protein 0.041 0.5192 0.969
Echinococcus granulosus mothers against decapentaplegic 5 0.0052 0.0316 0.0486
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0085 0.0033
Onchocerca volvulus 0.0278 0.3391 1
Schistosoma mansoni Smad4 0.0052 0.0316 0.0471
Echinococcus granulosus GPCR family 2 0.0034 0.0068 0.00000075333
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0085 0.0033
Brugia malayi RNA recognition motif domain containing protein 0.041 0.5192 0.5192
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.106 0.106
Loa Loa (eye worm) hypothetical protein 0.0073 0.06 0.06
Echinococcus granulosus tar DNA binding protein 0.041 0.5192 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.06 0.06

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1086 nM Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay ChEMBL. 20356736
EC50 (functional) > 25000 nM Agonist activity against human Gal4-fussed PPARgamma in HEK293 cells by luciferase reporter gene assay ChEMBL. 20356736
Emax (functional) = 78 % Agonist activity against human Gal4-fussed PPARalpha by luciferase reporter gene assay relative to finofibrate ChEMBL. 20356736

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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