Detailed information for compound 316572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.586 | Formula: C30H34O8
  • H donors: 2 H acceptors: 4 LogP: 5.07 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCO[C@H](C(=O)O)Cc1ccc(cc1)OCc1ccc(cc1)COc1ccc(cc1)C[C@@H](C(=O)O)OCC
  • InChi: 1S/C30H34O8/c1-3-35-27(29(31)32)17-21-9-13-25(14-10-21)37-19-23-5-7-24(8-6-23)20-38-26-15-11-22(12-16-26)18-28(30(33)34)36-4-2/h5-16,27-28H,3-4,17-20H2,1-2H3,(H,31,32)(H,33,34)/t27-,28-/m0/s1
  • InChiKey: BYBPIVHGYNBROU-NSOVKSMOSA-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 alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative 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 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
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0201 0.3777 0.5
Trypanosoma brucei DNA topoisomerase II beta, putative 0.018 0.321 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0145 0.2229 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.018 0.321 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0201 0.3777 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0201 0.3777 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.1925 0.4103
Plasmodium falciparum DNA topoisomerase 2 0.0201 0.3777 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0066 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0109 0.1203 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0201 0.3777 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0201 0.3777 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0201 0.3777 1
Giardia lamblia DNA topoisomerase II 0.0192 0.3528 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0145 0.2229 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0201 0.3777 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0201 0.3777 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.018 0.321 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0066 0 0.5
Brugia malayi Probable DNA topoisomerase II 0.0201 0.3777 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.1925 0.4103
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0066 0 0.5
Toxoplasma gondii DNA topoisomerase 2, putative 0.0201 0.3777 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.018 0.321 1
Leishmania major DNA topoisomerase ii 0.018 0.321 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0066 0 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0145 0.2229 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) uM Effective concentration for human peroxisome proliferator-activated receptor delta ChEMBL. 15713415
EC50 (binding) 0 uM Effective concentration for human peroxisome proliferator-activated receptor delta ChEMBL. 15713415
EC50 (binding) = 14 uM Effective concentration for human peroxisome proliferator-activated receptor gamma ChEMBL. 15713415
EC50 (binding) = 14 uM Effective concentration for human peroxisome proliferator-activated receptor gamma ChEMBL. 15713415
EC50 (binding) = 15 uM Effective concentration for human peroxisome proliferator-activated receptor alpha ChEMBL. 15713415
EC50 (binding) = 15 uM Effective concentration for human peroxisome proliferator-activated receptor alpha ChEMBL. 15713415

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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