Detailed information for compound 987073

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.588 | Formula: C27H29NO5S
  • H donors: 1 H acceptors: 3 LogP: 6.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H](C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccc(cc1)C(C)C
  • InChi: 1S/C27H29NO5S/c1-16(2)18-5-7-19(8-6-18)26-28-22(17(3)33-26)11-13-32-23-10-9-20(15-24(31-4)27(29)30)25-21(23)12-14-34-25/h5-10,12,14,16,24H,11,13,15H2,1-4H3,(H,29,30)/t24-/m0/s1
  • InChiKey: RZOXULQOOIZTDM-DEOSSOPVSA-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 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 mansoni nuclear hormone receptor superfamily protein-related 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 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
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
Loa Loa (eye worm) hypothetical protein 0.0432 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0432 1 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0432 1 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0432 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0432 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0432 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0432 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0432 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0432 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0432 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0432 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0432 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0432 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0432 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0432 1 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0432 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0432 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0432 1 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0432 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0432 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0432 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0432 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0432 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 53 % Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay relative to edaglitazone ChEMBL. 19349176
Activity (functional) = 151 % Agonist activity at human PPARalpha by luciferase reporter transactivation assay relative to GW-262570 ChEMBL. 19349176
EC50 (functional) = 0.01 uM Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay ChEMBL. 19349176
EC50 (functional) = 0.02 uM Agonist activity at human PPARalpha by luciferase reporter transactivation assay ChEMBL. 19349176
IC50 (binding) = 0.002 uM Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay ChEMBL. 19349176
IC50 (binding) = 0.045 uM Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells ChEMBL. 19349176

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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