Detailed information for compound 1593991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.48 | Formula: C26H25NO5
  • H donors: 1 H acceptors: 1 LogP: 5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C)c1coc2c1cccc2C(=O)NCc1ccc(c(c1)OC)OC
  • InChi: 1S/C26H25NO5/c1-16-12-18(29-2)9-10-19(16)22-15-32-25-20(22)6-5-7-21(25)26(28)27-14-17-8-11-23(30-3)24(13-17)31-4/h5-13,15H,14H2,1-4H3,(H,27,28)
  • InChiKey: RAWZOGBOBSTINK-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens galanin receptor 3 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0385 1 1
Brugia malayi hypothetical protein 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi nuclear receptor NHR-88 0.0385 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0385 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0385 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0311 1
Brugia malayi tailless protein 0.0181 0.4441 0.4441
Schistosoma mansoni nuclear hormone receptor 0.0385 1 1
Brugia malayi nuclear receptor NHR-88 0.0181 0.4441 0.4441
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0385 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0385 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0385 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1125 0.1125
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0385 1 1
Brugia malayi conserved hypotetical protein 0.0181 0.4441 0.4441
Onchocerca volvulus Bile acid receptor homolog 0.0385 1 1
Leishmania major hypothetical protein, conserved 0.003 0.0311 1
Brugia malayi Steroid receptor seven-up type 2 0.0385 1 1
Brugia malayi hypothetical protein 0.0203 0.5037 0.5037
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0385 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1125 0.1125
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0181 0.4441 0.4441
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0181 0.4441 0.4441
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0385 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0203 0.5037 0.5037
Brugia malayi Nuclear hormone receptor-like 1 0.0203 0.5037 0.5037
Brugia malayi nuclear hormone receptor family member nhr-6 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0203 0.5037 0.5037
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0385 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.5037 0.5037
Brugia malayi photoreceptor-specific nuclear receptor 0.0385 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0385 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0385 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0385 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0385 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0385 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0385 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0385 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Brugia malayi Nuclear hormone receptor E75 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0181 0.4441 0.4441
Schistosoma mansoni nuclear receptor 0.0181 0.4441 0.4441
Loa Loa (eye worm) steroid hormone receptor 0.0385 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0385 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0181 0.4441 0.4441
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi nuclear hormone receptor 0.0385 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0203 0.5037 0.5037
Loa Loa (eye worm) nuclear hormone receptor 0.0181 0.4441 0.4441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0385 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Brugia malayi nuclear receptor RXR 0.0181 0.4441 0.4441
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0385 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0385 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0385 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0385 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0385 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0385 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0385 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0385 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0311 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0311 1
Echinococcus granulosus FTZ F1 alpha 0.0385 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0385 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0385 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0181 0.4441 0.4441
Schistosoma mansoni nuclear hormone receptor 0.0181 0.4441 0.4441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0385 1 1
Brugia malayi ecdysone receptor 0.0181 0.4441 0.4441
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.5037 0.5037
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi hypothetical protein 0.003 0.0311 0.0311
Echinococcus granulosus thyroid hormone receptor alpha 0.0181 0.4441 0.4441
Brugia malayi orphan nuclear receptor NR2E1 0.0181 0.4441 0.4441
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0385 1 1
Brugia malayi hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi steroid hormone receptor 0.0385 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0181 0.4441 0.4441
Brugia malayi Nuclear hormone receptor-like 1 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.5037 0.5037
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0203 0.5037 0.5037
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0181 0.4441 0.4441
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0203 0.5037 0.5037
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0385 1 1
Schistosoma mansoni thyroid hormone receptor 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.5037 0.5037
Schistosoma mansoni zinc finger protein 0.0181 0.4441 0.4441
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0604 0.0604
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0385 1 1
Loa Loa (eye worm) DR-78 0.0181 0.4441 0.4441
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1125 0.1125
Schistosoma mansoni thyroid hormone receptor 0.0385 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0385 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0041 0.0604 0.0604
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0181 0.4441 0.4441
Brugia malayi nuclear hormone receptor family member odr-7 0.0181 0.4441 0.4441
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0181 0.4441 0.4441
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0385 1 1
Brugia malayi hypothetical protein 0.002 0.0016 0.0016
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0385 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0385 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0311 1
Brugia malayi nuclear receptor RXR 0.0203 0.5037 0.5037
Loa Loa (eye worm) hypothetical protein 0.003 0.0311 0.0311
Echinococcus granulosus Nuclear hormone receptor HR96 0.0181 0.4441 0.4441
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0203 0.5037 0.5037
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0311 1
Brugia malayi Nuclear hormone receptor-like 1 0.0203 0.5037 0.5037
Loa Loa (eye worm) hypothetical protein 0.006 0.1125 0.1125
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Echinococcus multilocularis thyroid hormone receptor alpha 0.0385 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0604 0.0604
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Brugia malayi nuclear receptor NHR-67 0.0181 0.4441 0.4441
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Schistosoma mansoni nuclear hormone receptor 0.0181 0.4441 0.4441
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0181 0.4441 0.4441
Brugia malayi hypothetical protein 0.0203 0.5037 0.5037
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0385 1 1
Schistosoma mansoni coup transcription factor 0.0385 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0181 0.4441 0.4441
Brugia malayi Nuclear hormone receptor E75 0.0181 0.4441 0.4441
Echinococcus multilocularis nuclear receptor nhr 48 0.0181 0.4441 0.4441
Schistosoma mansoni nuclear receptor 0.0181 0.4441 0.4441
Brugia malayi nuclear hormone receptor 0.0181 0.4441 0.4441
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4441 0.4441
Echinococcus granulosus nuclear receptor nhr 48 0.0181 0.4441 0.4441
Onchocerca volvulus 0.0385 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.35839 uM PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0596 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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