Detailed information for compound 415147

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.435 | Formula: C22H23N3O5
  • H donors: 1 H acceptors: 5 LogP: 3.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1(CCCO1)Cc1cnc(nc1)OCCc1nc(oc1C)c1ccccc1
  • InChi: 1S/C22H23N3O5/c1-15-18(25-19(30-15)17-6-3-2-4-7-17)8-11-28-21-23-13-16(14-24-21)12-22(20(26)27)9-5-10-29-22/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,26,27)
  • InChiKey: KGTUYJFJDIORDD-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 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 IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
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

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 %
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
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.1309 1 0.5
Giardia lamblia Rrm3p helicase 0.1309 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.1309 1 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.1309 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1309 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1309 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1309 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.1309 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.1309 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1309 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.1309 1 0.5
Schistosoma mansoni hypothetical protein 0.1309 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1309 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 56 % Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone ChEMBL. 16979341
Activity (functional) = 56 % Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone ChEMBL. 16979341
Activity (functional) = 58 % Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331 ChEMBL. 16979341
Activity (functional) = 58 % Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331 ChEMBL. 16979341
EC50 (functional) = 2.5 uM Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16979341
EC50 (functional) = 2.5 uM Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16979341
EC50 (functional) > 10 uM Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16979341
EC50 (functional) > 10 uM Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16979341
Ki (binding) = 2.3 uM Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay ChEMBL. 16979341
Ki (binding) = 2.3 uM Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay ChEMBL. 16979341
Ki (binding) = 7.3 uM Displacement of radiolabeled GW2331 from human PPAR alpha by SPA assay ChEMBL. 16979341
Ki (binding) = 7.3 uM Displacement of radiolabeled GW2331 from human PPAR alpha by SPA assay ChEMBL. 16979341

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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