Detailed information for compound 920566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.655 | Formula: C32H38N2O4
  • H donors: 2 H acceptors: 3 LogP: 6.27 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)N1CCCCC1)C[C@H](C(=O)O)Cc1ccccc1
  • InChi: 1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1
  • InChiKey: ISYAJDFASPMBOB-HHHXNRCGSA-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
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.0762 0.0762
Schistosoma mansoni jumonji domain containing protein 0.0058 0.0246 0.0367
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0327 0.1798 1
Leishmania major ethanolamine phosphotransferase, putative 0.0086 0.0405 0.2251
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0246 0.0367
Toxoplasma gondii melibiase subfamily protein 0.0102 0.0502 0.2791
Brugia malayi hypothetical protein 0.0086 0.0405 0.0605
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0405 0.0605
Trypanosoma brucei endonuclease G, putative 0.0327 0.1798 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0544 0.3052 0.4561
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0086 0.0405 0.0725
Loa Loa (eye worm) hypothetical protein 0.0086 0.0405 0.0605
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Onchocerca volvulus 0.0544 0.3052 0.4211
Loa Loa (eye worm) hypothetical protein 0.0086 0.0405 0.0605
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0312 0.0456
Entamoeba histolytica transcription factor BTF3, putative 0.0069 0.0312 0.0516
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Brugia malayi AEL166Cp 0.0086 0.0405 0.0605
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.3052
Schistosoma mansoni hypothetical protein 0.0086 0.0405 0.0605
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0086 0.0405 0.0796
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.0246 0.0246
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0312 0.0456
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0086 0.0405 0.0405
Brugia malayi jmjC domain containing protein 0.0058 0.0246 0.0367
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.3052
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0086 0.0405 0.0796
Schistosoma mansoni endonuclease related 0.0327 0.1798 0.2687
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0246 0.044
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0056 0.0312
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0102 0.0502 0.0502
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.5464
Echinococcus granulosus transcription factor btf3 0.0069 0.0312 0.0558
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0305 0.0455
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0086 0.0405 0.0725
Trypanosoma cruzi transcription factor btf3, putative 0.0069 0.0312 0.1734
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0161 0.5167
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0502 0.075
Schistosoma mansoni hypothetical protein 0.0086 0.0405 0.0605
Mycobacterium ulcerans hypothetical protein 0.0086 0.0405 0.1067
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0056 0.0312
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0246 0.044
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.0762 0.1139
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.3052
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0256 0.0383
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.3052
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0246 0.0367
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0502 0.075
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0256 0.0383
Echinococcus multilocularis transferase 0.0086 0.0405 0.0405
Loa Loa (eye worm) acetyltransferase 0.0147 0.0762 0.1139
Brugia malayi endonuclease G, mitochondrial precursor 0.0327 0.1798 0.2687
Trypanosoma brucei endonuclease G, putative 0.0327 0.1798 1
Treponema pallidum fructose-bisphosphate aldolase 0.0615 0.3463 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0086 0.0405 0.0405
Schistosoma mansoni hypothetical protein 0.0086 0.0405 0.0605
Echinococcus granulosus neuropeptide receptor A26 0.0983 0.5584 1
Trypanosoma cruzi endonuclease G, putative 0.0327 0.1798 1
Brugia malayi jmjC domain containing protein 0.0058 0.0246 0.0367
Echinococcus granulosus transferase 0.0086 0.0405 0.0725
Echinococcus granulosus Endonuclease G 0.0327 0.1798 0.3219
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0305 0.0455
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Schistosoma mansoni hypothetical protein 0.0086 0.0405 0.0605
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0544 0.3052 0.4561
Trypanosoma cruzi endonuclease G, putative 0.0327 0.1798 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0246 0.0367
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.0762 0.1139
Brugia malayi hypothetical protein 0.0172 0.0903 0.135
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0256 0.1426
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0312 0.0456
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0502 0.075
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0256 0.1426
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0086 0.0405 0.2251
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0086 0.0405 0.0405
Brugia malayi hypothetical protein 0.0025 0.0056 0.0084
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.5464
Echinococcus granulosus ectonucleotide 0.0458 0.2558 0.458
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0086 0.0405 0.0605
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.0738 0.1322
Brugia malayi beta-NAC-like protein 0.0069 0.0312 0.0466
Plasmodium falciparum basic transcription factor 3b, putative 0.0069 0.0312 0.7703
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0544 0.3052 0.4561
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0102 0.0502 0.075
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0086 0.0405 0.0605
Loa Loa (eye worm) ICD-1 protein 0.0069 0.0312 0.0466
Onchocerca volvulus 0.0544 0.3052 0.4211
Loa Loa (eye worm) hypothetical protein 0.0172 0.0903 0.135
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0102 0.0502 0.0898
Leishmania major basic transcription factor 3a, putative 0.0069 0.0312 0.1734
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0056 0.1387
Toxoplasma gondii NAC domain-containing protein 0.0069 0.0312 0.1734
Schistosoma mansoni transcription factor btf3 0.0069 0.0312 0.0466
Schistosoma mansoni hypothetical protein 0.019 0.1006 0.1503
Echinococcus granulosus geminin 0.019 0.1006 0.1801
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0301 0.1646 1
Trypanosoma brucei endonuclease G, putative 0.0327 0.1798 1
Brugia malayi Melibiase family protein 0.0068 0.0305 0.0455
Plasmodium vivax basic transcription factor 3b, putative 0.0069 0.0312 1
Echinococcus multilocularis neuropeptide receptor A26 0.0983 0.5584 0.5584
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0161 0.0896
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0256 0.0256
Echinococcus multilocularis Endonuclease G 0.0327 0.1798 0.1798
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.014 0.3465
Onchocerca volvulus 0.1174 0.6691 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.5464
Echinococcus multilocularis geminin 0.019 0.1006 0.1006
Loa Loa (eye worm) hypothetical protein 0.0544 0.3052 0.4561
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0458 0.2558 0.458
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0544 0.3052 0.4561
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.019 0.1006 0.1503
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0327 0.1798 1
Loa Loa (eye worm) hypothetical protein 0.0544 0.3052 0.4561
Onchocerca volvulus 0.0172 0.0903 0.0793
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0458 0.2558 0.2558
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0615 0.3463 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0161 0.0896
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0256 0.0459
Loa Loa (eye worm) hypothetical protein 0.0544 0.3052 0.4561
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Leishmania major hypothetical protein, conserved 0.0025 0.0056 0.0312
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0615 0.3463 1
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0086 0.0405 0.0405
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0056 0.1387
Giardia lamblia Fructose-bisphosphate aldolase 0.0615 0.3463 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0102 0.0502 0.0502
Leishmania major endonuclease G, putative 0.0327 0.1798 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0305 0.0455
Trypanosoma brucei transcription factor BTF3, putative 0.0069 0.0312 0.1734
Entamoeba histolytica hypothetical protein 0.0069 0.0312 0.0516
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0327 0.1798 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0056 0.18
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0056 0.0312
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.5464
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0086 0.0405 0.0605
Echinococcus multilocularis transcription factor btf3 0.0069 0.0312 0.0312
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0068 0.0305 0.0435
Loa Loa (eye worm) hypothetical protein 0.0086 0.0405 0.0605
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0615 0.3463 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0056 0.0084
Echinococcus granulosus neuropeptide s receptor 0.0983 0.5584 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.1174 0.6691 1
Brugia malayi hypothetical protein 0.0016 0.0005 0.0007
Schistosoma mansoni hypothetical protein 0.1174 0.6691 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0301 0.1646 1
Trypanosoma cruzi transcription factor btf3, putative 0.0069 0.0312 0.1734
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0161 0.0288
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0056 0.0312
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0327 0.1798 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.5464
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0086 0.0405 0.0796
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1174 0.6691 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0544 0.3052 0.4561
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.3052
Brugia malayi hypothetical protein 0.0086 0.0405 0.0605
Loa Loa (eye worm) hypothetical protein 0.0458 0.2558 0.3823
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0544 0.3052 0.3052
Echinococcus multilocularis neuropeptide s receptor 0.0983 0.5584 0.5584
Echinococcus multilocularis ectonucleotide 0.0458 0.2558 0.2558
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0086 0.0405 0.0405
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0086 0.0405 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0301 0.1646 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 52.7 nM Agonist activity at human PPARgamma ChEMBL. 25017035
Kd (binding) = 2.85 nM Binding affinity to human His-tagged PPARgamma LBD by SPR method ChEMBL. 25017035

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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