Detailed information for compound 303827

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.613 | Formula: C31H35NO5
  • H donors: 1 H acceptors: 3 LogP: 7.69 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1c(OCCCCOc2ccc(cc2)C(CC(=O)O)(C)C)ccc2c1onc2c1ccccc1
  • InChi: 1S/C31H35NO5/c1-4-10-25-27(18-17-26-29(32-37-30(25)26)22-11-6-5-7-12-22)36-20-9-8-19-35-24-15-13-23(14-16-24)31(2,3)21-28(33)34/h5-7,11-18H,4,8-10,19-21H2,1-3H3,(H,33,34)
  • InChiKey: KWQUTYNOCXTVHR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 delta 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
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1101 0.7096 0.7096
Treponema pallidum ribonuclease H (rnhA) 0.0275 0 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0275 0 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0275 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0307 0.028 0.028
Trypanosoma brucei unspecified product 0.0307 0.028 0.028
Trypanosoma cruzi ribonuclease H1, putative 0.0275 0 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.1355 0.1355
Brugia malayi RNase H family protein 0.0275 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0307 0.028 0.028
Echinococcus multilocularis hormone sensitive lipase 0.1101 0.7096 1
Brugia malayi RNase H family protein 0.0275 0 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0307 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.1101 0.7096 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1101 0.7096 0.7096
Brugia malayi RNase H family protein 0.0275 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0307 0.028 0.028
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1101 0.7096 0.7096
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0275 0 0.5
Toxoplasma gondii ribonuclease HI protein 0.0275 0 0.5
Trypanosoma brucei RNA helicase, putative 0.1439 1 1
Leishmania major ribonuclease H1, putative 0.0275 0 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0275 0 0.5
Echinococcus granulosus hormone sensitive lipase 0.1101 0.7096 1
Giardia lamblia Ribonuclease H 0.0275 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 37 nM Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor ChEMBL. 12617924
EC50 (functional) = 37 nM Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor ChEMBL. 12617924
EC50 (functional) = 53 nM Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor ChEMBL. 12617924
EC50 (functional) = 53 nM Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor ChEMBL. 12617924
Inhibition (functional) = 18 % Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta at 3 microM; Max % ChEMBL. 12617924
Inhibition (functional) = 18 % Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta at 3 microM; Max % ChEMBL. 12617924
Ki (binding) = 52 nM In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) ChEMBL. 12617924
Ki (binding) = 52 nM In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) ChEMBL. 12617924
Ki (binding) = 213 nM In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) ChEMBL. 12617924
Ki (binding) = 213 nM In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) ChEMBL. 12617924
Ki (binding) = 529 nM In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta) ChEMBL. 12617924
Ki (binding) = 529 nM In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.