Detailed information for compound 945339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 615.638 | Formula: C36H32F3NO5
  • H donors: 2 H acceptors: 3 LogP: 9.13 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(Cc1ccc(cc1)OCCOc1ccc(cc1)/C=C/c1ccc(cc1)C(F)(F)F)N/C(=C/C(=O)c1ccccc1)/C
  • InChi: 1S/C36H32F3NO5/c1-25(23-34(41)29-5-3-2-4-6-29)40-33(35(42)43)24-28-13-19-32(20-14-28)45-22-21-44-31-17-11-27(12-18-31)8-7-26-9-15-30(16-10-26)36(37,38)39/h2-20,23,33,40H,21-22,24H2,1H3,(H,42,43)/b8-7+,25-23+
  • InChiKey: OKMUEACCCPINBF-QWYPLIDPSA-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 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
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0054 0.4934 1
Plasmodium vivax glutathione reductase, putative 0.0094 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0054 0.4934 0.4934
Entamoeba histolytica thioredoxin reductase, putative 0.0014 0 0.5
Entamoeba histolytica disulphide oxidoreductase, putative 0.0014 0 0.5
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0014 0 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.4934 0.4934
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0014 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0054 0.4934 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0054 0.4934 0.4934
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0054 0.4934 0.4934
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.4934 0.4934
Loa Loa (eye worm) glutathione reductase 0.0094 1 1
Trypanosoma brucei trypanothione reductase 0.0094 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Mycobacterium tuberculosis Probable oxidoreductase 0.0054 0.4934 0.4934
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0054 0.4934 0.4934
Toxoplasma gondii thioredoxin reductase 0.0094 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.4934 0.4934
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0054 0.4934 0.4934
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.4934 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Trichomonas vaginalis mercuric reductase, putative 0.0054 0.4934 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0054 0.4934 0.4934
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0014 0 0.5
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0014 0 0.5
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0054 0.4934 0.4934
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0054 0.4934 0.4934
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0054 0.4934 0.4934
Trichomonas vaginalis glutathione reductase, putative 0.0054 0.4934 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0054 0.4934 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Plasmodium falciparum glutathione reductase 0.0054 0.4934 0.4934
Echinococcus multilocularis thioredoxin glutathione reductase 0.0094 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0054 0.4934 1
Plasmodium vivax thioredoxin reductase, putative 0.0094 1 1
Treponema pallidum NADH oxidase 0.0054 0.4934 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Trypanosoma cruzi trypanothione reductase, putative 0.0094 1 1
Plasmodium falciparum thioredoxin reductase 0.0094 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.4934 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Leishmania major trypanothione reductase 0.0094 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0054 0.4934 0.4934
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0054 0.4934 0.4934
Giardia lamblia NADH oxidase lateral transfer candidate 0.0054 0.4934 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0054 0.4934 0.4934
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0094 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0039 0.3151 0.3151
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.4934 0.4934
Echinococcus granulosus thioredoxin glutathione reductase 0.0094 1 1
Brugia malayi Thioredoxin reductase 0.0094 1 1
Onchocerca volvulus 0.0014 0 0.5
Plasmodium falciparum glutathione reductase 0.0094 1 1
Plasmodium falciparum thioredoxin reductase 0.0054 0.4934 0.4934
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0054 0.4934 0.4934
Loa Loa (eye worm) thioredoxin reductase 0.0094 1 1
Toxoplasma gondii NADPH-glutathione reductase 0.0054 0.4934 0.4934
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.4934 0.4934
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0054 0.4934 0.4934
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0054 0.4934 0.4934
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0014 0 0.5
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0039 0.3151 0.3151
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.4934 0.4934
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0054 0.4934 0.4934
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0054 0.4934 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Agonist activity at human GAL4-PPARdelta ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay ChEMBL. 25462281
EC50 (binding) Agonist activity at human GAL4-PPARalpha ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay ChEMBL. 25462281
EC50 (binding) = 0.084 uM Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay ChEMBL. 25462281
Emax (binding) Agonist activity at human GAL4-PPARdelta ligand binding domain expressed in human HepG2 cells assessed as maximum fold induction by luciferase reporter gene assay relative to rosiglitazone ChEMBL. 25462281
Emax (binding) Agonist activity at human GAL4-PPARalpha ligand binding domain expressed in human HepG2 cells assessed as maximum fold induction by luciferase reporter gene assay relative to Wy-14643 ChEMBL. 25462281
Emax (binding) = 69 % Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells assessed as maximum fold induction by luciferase reporter gene assay relative to rosiglitazone ChEMBL. 25462281

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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