Detailed information for compound 442404

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.426 | Formula: C25H20F3NO4
  • H donors: 1 H acceptors: 2 LogP: 5.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1ccc2c1ccc(c2)OCc1cccc(c1)COc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C25H20F3NO4/c26-25(27,28)20-4-6-21(7-5-20)32-15-17-2-1-3-18(12-17)16-33-22-8-9-23-19(13-22)10-11-29(23)14-24(30)31/h1-13H,14-16H2,(H,30,31)
  • InChiKey: HPRZJTYQTBHRKL-UHFFFAOYSA-N  

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 delta Starlite/ChEMBL References
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 japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
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

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 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
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) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0241 0.0296
Brugia malayi Protein kinase domain containing protein 0.0228 0.2505 0.3082
Loa Loa (eye worm) AGC/PKN protein kinase 0.0228 0.2505 0.3082
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0241 0.0296
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0045 0.0136 0.0136
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0045 0.0136 0.0167
Entamoeba histolytica protein kinase, putative 0.0228 0.2505 0.0289
Loa Loa (eye worm) AGC/NDR protein kinase 0.0228 0.2505 0.3082
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0045 0.0136 0.0167
Schistosoma mansoni thyroid hormone receptor 0.0045 0.0136 0.0136
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0045 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0228 0.2505 0.3082
Entamoeba histolytica protein kinase, putative 0.0662 0.8126 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0662 0.8126 1
Echinococcus multilocularis nervana 2 0.0434 0.517 0.517
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0228 0.2505 0.2505
Echinococcus granulosus FTZ F1 alpha 0.0045 0.0136 0.0136
Brugia malayi steroid hormone receptor 0.0045 0.0136 0.0167
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0441 0.5259 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0241 0.0241
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0228 0.2505 0.2505
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0241 0.0241
Echinococcus multilocularis ecdysone induced protein 78C 0.0045 0.0136 0.0136
Echinococcus multilocularis Glutaredoxin protein 5 0.0434 0.517 0.517
Schistosoma mansoni atypical protein kinase C 0.0228 0.2505 0.2505
Echinococcus granulosus protein kinase c iota type 0.0228 0.2505 0.2505
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Brugia malayi Steroid receptor seven-up type 2 0.0045 0.0136 0.0167
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0241 0.0241
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0045 0.0136 0.0167
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Schistosoma mansoni serine/threonine-protein kinase 0.0441 0.5259 0.5259
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0221 0.2416 0.0135
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0045 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Trichomonas vaginalis AGC family protein kinase 0.0228 0.2505 0.0289
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0441 0.5259 0.5259
Schistosoma mansoni steroid hormone receptor ad4bp 0.0045 0.0136 0.0136
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0228 0.2505 0.3082
Onchocerca volvulus 0.0045 0.0136 0.0432
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0045 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Echinococcus granulosus Protein kinase C brain isozyme 0.0228 0.2505 0.2505
Echinococcus granulosus protein kinase C gamma type 0.0228 0.2505 0.2505
Brugia malayi p70 ribosomal S6 kinase beta 0.0662 0.8126 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0045 0.0136 0.0167
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0045 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Echinococcus multilocularis microtubule associated protein 2 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Brugia malayi phosphoinositide-dependent protein kinase I 0.0215 0.2337 0.2876
Echinococcus granulosus neuropeptide s receptor 0.0541 0.6552 0.6552
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0241 0.0241
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0045 0.0136 0.0136
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0228 0.2505 0.2505
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0045 0.0136 0.0167
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.0136 0.0136
Echinococcus multilocularis protein kinase c epsilon type 0.0228 0.2505 0.2505
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0045 0.0136 0.0167
Toxoplasma gondii AGC kinase 0.0662 0.8126 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0662 0.8126 0.5
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0441 0.5259 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Echinococcus granulosus serine threonine protein kinase nrc 0.0441 0.5259 0.5259
Echinococcus multilocularis rac serine:threonine kinase 0.0441 0.5259 0.5259
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0662 0.8126 1
Schistosoma mansoni hypothetical protein 0.0198 0.2114 0.2114
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0045 0.0136 0.0167
Echinococcus granulosus Glutaredoxin protein 5 0.0434 0.517 0.517
Echinococcus granulosus ecdysone induced protein 78C 0.0045 0.0136 0.0136
Echinococcus granulosus serine:threonine protein kinase N2 0.0228 0.2505 0.2505
Schistosoma mansoni coup transcription factor 0.0045 0.0136 0.0136
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0045 0.0136 0.0167
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0045 0.0136 0.0136
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0045 0.0136 0.0167
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0215 0.2337 0.2337
Schistosoma mansoni serine/threonine protein kinase 0.0215 0.2337 0.2337
Brugia malayi nuclear hormone receptor 0.0045 0.0136 0.0167
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0045 0.0136 0.0167
Echinococcus multilocularis neuropeptide receptor A26 0.0541 0.6552 0.6552
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0045 0.0136 0.0167
Echinococcus multilocularis neuropeptide s receptor 0.0541 0.6552 0.6552
Brugia malayi Hr1 repeat family protein 0.0228 0.2505 0.3082
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.0136 0.0136
Echinococcus multilocularis geminin 0.0198 0.2114 0.2114
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Echinococcus multilocularis serine:threonine protein kinase N2 0.0228 0.2505 0.2505
Schistosoma mansoni microtubule-associated protein tau 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0441 0.5259 0.5
Trichomonas vaginalis AGC family protein kinase 0.0228 0.2505 0.0289
Onchocerca volvulus Bile acid receptor homolog 0.0045 0.0136 0.0432
Giardia lamblia Kinase, AGC PKA 0.0441 0.5259 0.5
Trypanosoma cruzi Protein kinase B 0.0441 0.5259 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0045 0.0136 0.0167
Trichomonas vaginalis AGC family protein kinase 0.0228 0.2505 0.0289
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.0136 0.0136
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0045 0.0136 0.0136
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.0136 0.0136
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0228 0.2505 0.3082
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0228 0.2505 0.3082
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0045 0.0136 0.0136
Echinococcus multilocularis protein kinase c iota type 0.0228 0.2505 0.2505
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0434 0.517 0.517
Trichomonas vaginalis set domain proteins, putative 0.0277 0.3136 0.1379
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0136 0.0167
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0228 0.2505 0.2505
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0228 0.2505 0.2505
Schistosoma mansoni thyroid hormone receptor 0.0045 0.0136 0.0136
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0215 0.2337 0.2337
Echinococcus multilocularis thyroid hormone receptor alpha 0.0045 0.0136 0.0136
Brugia malayi Protein kinase domain containing protein 0.0662 0.8126 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0045 0.0136 0.0136
Echinococcus granulosus serine/threonine protein kinase 0.0441 0.5259 0.5259
Brugia malayi Protein kinase domain containing protein 0.0215 0.2337 0.2876
Schistosoma mansoni nuclear hormone receptor 0.0045 0.0136 0.0136
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0228 0.2505 0.2505
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0228 0.2505 0.2505
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0215 0.2337 0.2876
Loa Loa (eye worm) steroid hormone receptor 0.0045 0.0136 0.0167
Entamoeba histolytica protein kinase 2, putative 0.0441 0.5259 0.5046
Trichomonas vaginalis AGC family protein kinase 0.0228 0.2505 0.0289
Schistosoma mansoni RAR-like nuclear receptor 0.0045 0.0136 0.0136
Echinococcus multilocularis serine:threonine protein kinase 38 0.0228 0.2505 0.2505
Brugia malayi Protein kinase domain containing protein 0.0228 0.2505 0.3082
Schistosoma mansoni serine/threonine-protein kinase 0.0441 0.5259 0.5259
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0045 0.0136 0.0167
Echinococcus granulosus geminin 0.0198 0.2114 0.2114
Onchocerca volvulus 0.0277 0.3136 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0045 0.0136 0.0136
Echinococcus granulosus nervana 2 0.0434 0.517 0.517
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0045 0.0136 0.0167
Entamoeba histolytica protein kinase, putative 0.0662 0.8126 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.0136 0.0136
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.27 0.3323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0241 0.0241
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0045 0.0136 0.0136
Schistosoma mansoni retinoic acid receptor RXR 0.0045 0.0136 0.0136
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Onchocerca volvulus Protein ultraspiracle homolog 0.0045 0.0136 0.0432
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Brugia malayi protein kinase C II. 0.0228 0.2505 0.3082
Loa Loa (eye worm) hypothetical protein 0.0045 0.0136 0.0167
Echinococcus granulosus nervana 2 0.0434 0.517 0.517
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0045 0.0136 0.0167
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0045 0.0136 0.0136
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0438 0.5221 0.5221
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0045 0.0136 0.0167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0241 0.0241
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0045 0.0136 0.0432
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2505 0.2505
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0434 0.517 0.517
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0241 0.0241
Entamoeba histolytica protein kinase, putative 0.0662 0.8126 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0045 0.0136 0.0167
Brugia malayi nuclear receptor NHR-88 0.0045 0.0136 0.0167
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0045 0.0136 0.0136
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0441 0.5259 0.5259
Brugia malayi photoreceptor-specific nuclear receptor 0.0045 0.0136 0.0167
Schistosoma mansoni serine/threonine kinase 0.0228 0.2505 0.2505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0045 0.0136 0.0167
Echinococcus multilocularis serine:threonine protein kinase N2 0.0228 0.2505 0.2505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0045 0.0136 0.0167
Echinococcus granulosus NDR protein kinase 0.0228 0.2505 0.2505
Echinococcus granulosus neuropeptide receptor A26 0.0541 0.6552 0.6552
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0215 0.2337 0.2876
Schistosoma mansoni hypothetical protein 0.0198 0.2114 0.2114
Echinococcus multilocularis serine threonine protein kinase 0.0228 0.2505 0.2505
Entamoeba histolytica PH domain containing protein kinase, putative 0.0441 0.5259 0.5046
Echinococcus multilocularis FTZ F1 alpha 0.0045 0.0136 0.0136
Echinococcus granulosus protein kinase c epsilon type 0.0228 0.2505 0.2505
Echinococcus multilocularis nervana 2 0.0434 0.517 0.517
Trichomonas vaginalis AGC family protein kinase 0.0662 0.8126 1
Brugia malayi Pre-SET motif family protein 0.0243 0.27 0.3323
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0441 0.5259 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0441 0.5259 0.5046
Brugia malayi ecdysteroid receptor 0.0045 0.0136 0.0167
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0228 0.2505 0.3082
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0045 0.0136 0.0167

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 254 nM Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay ChEMBL. 17512197
EC50 (functional) = 254 nM Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay ChEMBL. 17512197
IC50 (binding) = 13 nM Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA ChEMBL. 17512197
IC50 (binding) = 13 nM Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA ChEMBL. 17512197
IC50 (binding) = 179 nM Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA ChEMBL. 17512197
IC50 (binding) = 179 nM Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA ChEMBL. 17512197
IC50 (binding) > 10000 nM Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA ChEMBL. 17512197
IC50 (binding) > 10000 nM Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA ChEMBL. 17512197
Ratio IC50 (binding) = 14 Selectivity for human PPARdelta over human PPARalpha ChEMBL. 17512197

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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