Detailed information for compound 456927

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.548 | Formula: C28H30N2O5
  • H donors: 1 H acceptors: 3 LogP: 6.6 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)O)Oc1cccc(c1)CN(c1nc2c(o1)cccc2)CCCOc1ccc(cc1)C
  • InChi: 1S/C28H30N2O5/c1-3-25(27(31)32)34-23-9-6-8-21(18-23)19-30(28-29-24-10-4-5-11-26(24)35-28)16-7-17-33-22-14-12-20(2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)
  • InChiKey: SXMIDYNDXXPCOZ-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 alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma 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 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

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 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
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
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma brucei trans-sialidase, putative 0.0117 0.0601 1
Trichomonas vaginalis conserved hypothetical protein 0.0314 0.2051 0.5934
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1393 1 1
Onchocerca volvulus 0.0035 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1393 1 1
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma brucei trans-sialidase, putative 0.0117 0.0601 1
Giardia lamblia Protein tyrosine phosphatase 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.2925 0.2925
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Trypanosoma brucei trans-sialidase, putative 0.0117 0.0601 1
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0505 0.3456 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 1
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1393 1 1
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 0.9998
Onchocerca volvulus 0.0035 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0035 0 0.5
Trypanosoma brucei trans-sialidase, putative 0.0117 0.0601 1
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 0.9998
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1393 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Trichomonas vaginalis conserved hypothetical protein 0.0505 0.3456 1
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 0.9998
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Trypanosoma brucei trans-sialidase, putative 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1
Trypanosoma brucei trans-sialidase 0.0117 0.0601 1
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 4.1 G protein, putative homolog 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0117 0.0601 0.9998
Leishmania major tyrosine specific protein phosphatase, putative 0.0035 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0117 0.0601 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.001 uM Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay ChEMBL. 17553678
EC50 (functional) = 0.001 uM Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay ChEMBL. 17553678
EC50 (functional) = 0.12 uM Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay ChEMBL. 17553678
EC50 (functional) = 0.12 uM Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay ChEMBL. 17553678
EC50 (functional) = 0.21 uM Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay ChEMBL. 17553678
EC50 (functional) = 0.21 uM Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay ChEMBL. 17553678

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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