Detailed information for compound 305054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.534 | Formula: C28H29NO5
  • H donors: 1 H acceptors: 3 LogP: 6.46 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(OCCOc2ccc(cc2)CCCC(=O)O)ccc2c1onc2c1ccccc1
  • InChi: 1S/C28H29NO5/c1-2-7-23-25(17-16-24-27(29-34-28(23)24)21-9-4-3-5-10-21)33-19-18-32-22-14-12-20(13-15-22)8-6-11-26(30)31/h3-5,9-10,12-17H,2,6-8,11,18-19H2,1H3,(H,30,31)
  • InChiKey: XNGZNUAVYKUZJL-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 gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta 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
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 %
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 Animal haem peroxidase family protein 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Brugia malayi Animal haem peroxidase family protein 0.0273 0.5368 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0273 0.5368 1
Loa Loa (eye worm) animal heme peroxidase 0.0273 0.5368 1
Brugia malayi Animal haem peroxidase family protein 0.0273 0.5368 1
Schistosoma mansoni peroxidasin 0.0273 0.5368 0.5368
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Loa Loa (eye worm) animal heme peroxidase 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Onchocerca volvulus 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Onchocerca volvulus 0.0273 0.5368 1
Brugia malayi Animal haem peroxidase family protein 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Echinococcus granulosus peroxidasin 0.0273 0.5368 1
Onchocerca volvulus Peroxidase homolog 0.0273 0.5368 1
Brugia malayi Peroxidasin 0.0273 0.5368 1
Onchocerca volvulus Dual oxidase homolog 0.0273 0.5368 1
Brugia malayi Animal haem peroxidase family protein 0.0273 0.5368 1
Schistosoma mansoni peroxidasin 0.0273 0.5368 0.5368
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Onchocerca volvulus Chorion peroxidase homolog 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Echinococcus multilocularis peroxidasin 0.0273 0.5368 1
Giardia lamblia High cysteine protein 0.0088 0 0.5
Brugia malayi Blistered cuticle protein 3 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Onchocerca volvulus Peroxidasin homolog 0.0273 0.5368 1
Onchocerca volvulus Peroxidase homolog 0.0273 0.5368 1
Toxoplasma gondii EGF family domain-containing protein 0.0088 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Brugia malayi hypothetical protein 0.0273 0.5368 1
Loa Loa (eye worm) animal heme peroxidase 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.5368 1
Onchocerca volvulus 0.0273 0.5368 1
Loa Loa (eye worm) animal heme peroxidase 0.0273 0.5368 1
Onchocerca volvulus Peroxidasin homolog 0.0273 0.5368 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 33 nM Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor ChEMBL. 12617924
EC50 (functional) = 33 nM Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor ChEMBL. 12617924
Inhibition (functional) = 69 % Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta at 3 microM; Max % ChEMBL. 12617924
Inhibition (functional) = 69 % Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta at 3 microM; Max % ChEMBL. 12617924
Inhibition (functional) = 72 % Agonistic transcriptional activity in COS1 cells expressing GAL 4-PPAR gamma at 3 uM; Maximal percent ChEMBL. 12617924
Inhibition (functional) = 72 % Agonistic transcriptional activity in COS1 cells expressing GAL 4-PPAR gamma at 3 uM; Maximal percent ChEMBL. 12617924
Ki (binding) = 156 nM In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta) ChEMBL. 12617924
Ki (binding) = 156 nM In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta) ChEMBL. 12617924
Ki (binding) = 305 nM In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) ChEMBL. 12617924
Ki (binding) = 305 nM In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) ChEMBL. 12617924
Ki (binding) = 616 nM In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) ChEMBL. 12617924
Ki (binding) = 616 nM In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) ChEMBL. 12617924

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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