Detailed information for compound 500416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.559 | Formula: C29H29N3O3
  • H donors: 2 H acceptors: 2 LogP: 5.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCC(C2Cc1ccc(cc1)OC)NC(=O)Nc1cccc2c1ccnc2
  • InChi: 1S/C29H29N3O3/c1-34-22-9-6-19(7-10-22)16-26-24-12-11-23(35-2)17-20(24)8-13-28(26)32-29(33)31-27-5-3-4-21-18-30-15-14-25(21)27/h3-7,9-12,14-15,17-18,26,28H,8,13,16H2,1-2H3,(H2,31,32,33)
  • InChiKey: FFNSSAROKQYYJN-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 transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.1711 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.1711 0.1711
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0183 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.1711 0.1711
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0183 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1711 0.1711
Schistosoma mansoni hypothetical protein 0.0037 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0183 0.0183
Echinococcus multilocularis FTZ F1 alpha 0.001 0.1711 0.1711
Schistosoma mansoni thyroid hormone receptor 0.001 0.1711 0.1711
Loa Loa (eye worm) hypothetical protein 0.0005 0.0183 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.1711 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.1711 0.1711
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.1711 0.1711
Schistosoma mansoni nuclear hormone receptor 0.001 0.1711 0.1711
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.1711 0.1711
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.1711 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.1711 0.1711
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.1711 0.1711
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.1711 1
Brugia malayi hypothetical protein 0.0005 0.0183 0.0183
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.1711 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.1711 0.1711
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.1711 0.1711
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.1711 0.1711
Schistosoma mansoni transcription factor LCR-F1 0.0037 1 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.1711 0.1711
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.1711 0.1711
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Brugia malayi ecdysteroid receptor 0.001 0.1711 0.1711
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.1711 0.1711
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.1711 0.1711
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.1711 0.1711
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.1711 0.1711
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.1711 0.1711
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.1711 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.1711 0.1711
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.1711 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.1711 0.1711
Brugia malayi nuclear receptor NHR-88 0.001 0.1711 0.1711
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.1711 0.1711
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.1711 0.1711
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.1711 0.1711
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.1711 0.1711
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.1711 0.1711
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.1711 0.1711
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0183 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1711 0.1711
Schistosoma mansoni coup transcription factor 0.001 0.1711 0.1711
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.1711 0.1711
Echinococcus granulosus FTZ F1 alpha 0.001 0.1711 0.1711
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1711 0.1711
Onchocerca volvulus 0.001 0.1711 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1711 0.1711
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.1711 0.1711
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.1711 0.1711
Loa Loa (eye worm) hypothetical protein 0.0005 0.0183 0.1071
Brugia malayi steroid hormone receptor 0.001 0.1711 0.1711
Loa Loa (eye worm) steroid hormone receptor 0.001 0.1711 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 1 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0183 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.1711 1
Brugia malayi hypothetical protein 0.0005 0.0183 0.0183
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0183 0.0183
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0183 0.1071
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1711 0.1711
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Entamoeba histolytica hypothetical protein 0.0037 1 0.5
Brugia malayi nuclear hormone receptor 0.001 0.1711 0.1711
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.1711 1
Brugia malayi nuclear receptor RXR 0.0005 0.0183 0.0183
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.1711 0.1711
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.1711 0.1711
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.1711 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0183 0.1071
Loa Loa (eye worm) hypothetical protein 0.0005 0.0183 0.1071
Loa Loa (eye worm) hypothetical protein 0.001 0.1711 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1711 0.1711
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0183 0.0183

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 36 nM Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method ChEMBL. 17892935
IC50 (functional) = 36 nM Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method ChEMBL. 17892935
Ki (binding) = 8 nM Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells ChEMBL. 17892935
Ki (binding) = 8 nM Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells ChEMBL. 17892935

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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