Detailed information for compound 54342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.409 | Formula: C22H22O2
  • H donors: 0 H acceptors: 1 LogP: 5.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)/C=C/c1ccc2c(c1)C1CCC2C1
  • InChi: 1S/C22H22O2/c1-2-24-22(23)17-8-5-15(6-9-17)3-4-16-7-12-20-18-10-11-19(14-18)21(20)13-16/h3-9,12-13,18-19H,2,10-11,14H2,1H3/b4-3+
  • InChiKey: XPUDTKRUKWLCBZ-ONEGZZNKSA-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

No curated genes were found associated with this compound

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
Brugia malayi nuclear hormone receptor family member odr-7 0.0464 0.4659 0.4659
Schistosoma mansoni nuclear receptor 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0519 0.5231 0.5231
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0983 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0983 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0464 0.4659 0.4659
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0464 0.4659 0.4659
Schistosoma mansoni zinc finger protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0983 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0464 0.4659 0.4659
Loa Loa (eye worm) DR-78 0.0464 0.4659 0.4659
Brugia malayi Nuclear hormone receptor-like 1 0.0519 0.5231 0.5231
Echinococcus granulosus ecdysone induced protein 78C 0.0983 1 1
Brugia malayi Nuclear hormone receptor E75 0.0464 0.4659 0.4659
Brugia malayi orphan nuclear receptor NR2E1 0.0464 0.4659 0.4659
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0305 0.0305
Brugia malayi ecdysone receptor 0.0464 0.4659 0.4659
Loa Loa (eye worm) nuclear receptor NHR-67 0.0464 0.4659 0.4659
Schistosoma mansoni nuclear hormone receptor 0.0464 0.4659 0.4659
Echinococcus multilocularis FTZ F1 alpha 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0983 1 1
Schistosoma mansoni nuclear hormone receptor 0.0464 0.4659 0.4659
Echinococcus multilocularis ecdysone induced protein 78C 0.0983 1 1
Brugia malayi nuclear receptor NHR-88 0.0464 0.4659 0.4659
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0983 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0983 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0983 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0464 0.4659 0.4659
Schistosoma mansoni nuclear receptor nhr-48 0.0464 0.4659 0.4659
Brugia malayi conserved hypotetical protein 0.0464 0.4659 0.4659
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0983 1 1
Brugia malayi hypothetical protein 0.0519 0.5231 0.5231
Brugia malayi tailless protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Brugia malayi nuclear receptor NHR-88 0.0983 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0983 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.027 0.027
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0464 0.4659 0.4659
Schistosoma mansoni thyroid hormone receptor 0.0983 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0519 0.5231 0.5231
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0983 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0983 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0983 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0983 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0464 0.4659 0.4659
Brugia malayi Nuclear hormone receptor-like 1 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Brugia malayi hypothetical protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0519 0.5231 0.5231
Schistosoma mansoni nuclear receptor 0.0464 0.4659 0.4659
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0983 1 1
Schistosoma mansoni nuclear hormone receptor 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0983 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0983 1 1
Schistosoma mansoni thyroid hormone receptor 0.0983 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Brugia malayi nuclear hormone receptor family member nhr-6 0.0464 0.4659 0.4659
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0245 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0464 0.4659 0.4659
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0983 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0519 0.5231 0.5231
Brugia malayi Nuclear hormone receptor-like 1 0.0519 0.5231 0.5231
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0983 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0983 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Schistosoma mansoni coup transcription factor 0.0983 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0464 0.4659 0.4659
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.027 0.027
Onchocerca volvulus 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0983 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0464 0.4659 0.4659
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0983 1 1
Brugia malayi nuclear receptor RXR 0.0519 0.5231 0.5231
Loa Loa (eye worm) hypothetical protein 0.0519 0.5231 0.5231
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0983 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0983 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0519 0.5231 0.5231
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.027 0.027
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0983 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0983 1 1
Brugia malayi nuclear hormone receptor 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0519 0.5231 0.5231
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Brugia malayi hypothetical protein 0.0519 0.5231 0.5231
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0245 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0305 0.0305
Brugia malayi Nuclear hormone receptor E75 0.0464 0.4659 0.4659
Brugia malayi nuclear hormone receptor 0.0464 0.4659 0.4659
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0464 0.4659 0.4659
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0983 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0464 0.4659 0.4659
Echinococcus granulosus Nuclear hormone receptor HR96 0.0464 0.4659 0.4659
Loa Loa (eye worm) hypothetical protein 0.0464 0.4659 0.4659
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0983 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.027 0.027
Loa Loa (eye worm) hypothetical protein 0.0032 0.022 0.022
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0983 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0983 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0519 0.5231 0.5231
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0464 0.4659 0.4659
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0983 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0983 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0983 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0464 0.4659 0.4659
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0983 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0983 1 1
Brugia malayi steroid hormone receptor 0.0983 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0464 0.4659 0.4659
Schistosoma mansoni steroid hormone receptor ad4bp 0.0983 1 1
Brugia malayi hypothetical protein 0.0464 0.4659 0.4659
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0519 0.5231 0.5231
Brugia malayi nuclear receptor RXR 0.0464 0.4659 0.4659
Echinococcus granulosus FTZ F1 alpha 0.0983 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0519 0.5231 0.5231
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0983 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0983 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Loa Loa (eye worm) hypothetical protein 0.0983 1 1
Brugia malayi nuclear receptor NHR-67 0.0464 0.4659 0.4659
Echinococcus multilocularis thyroid hormone receptor alpha 0.0983 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0983 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1 % Activity of compound the was expressed as ratio of active hamster tracheal organ cultures(TOC) to the total cultures at 10e-10 M concentration; 1/6 ChEMBL. 6208361
Activity (functional) = 3 % Activity of compound the was expressed as ratio of active hamster tracheal organ cultures(TOC) to the total cultures at 10e-9 M concentration; 3/7 ChEMBL. 6208361
Activity (functional) = 4 % Activity of compound the was expressed as ratio of active hamster tracheal organ cultures(TOC) to the total cultures at 10e-8 M concentration; 4/7 ChEMBL. 6208361
ED50 (functional) = 0.000000003 Molarity required to effect reversal of keratinization in 50% of cultures. ChEMBL. 6208361
Inhibition (binding) = 15 % Inhibition of the induction of ornithine decarboxylase in mouse epidermis by the tumor promoter 12-O-tetradecanoylphorbol-13-acetate(ODC) at dose 1.7 nmol * Inhibition not significant ChEMBL. 6208361
Inhibition (binding) = 15 % Inhibition of the induction of ornithine decarboxylase in mouse epidermis by the tumor promoter 12-O-tetradecanoylphorbol-13-acetate(ODC) at dose 1.7 nmol * Inhibition not significant ChEMBL. 6208361
Inhibition (binding) = 39 % Inhibition of the induction of ornithine decarboxylase in mouse epidermis by the tumor promoter 12-O-tetradecanoylphorbol-13-acetate(ODC) at dose 17 nmol * p<0.01 ChEMBL. 6208361
Inhibition (binding) = 39 % Inhibition of the induction of ornithine decarboxylase in mouse epidermis by the tumor promoter 12-O-tetradecanoylphorbol-13-acetate(ODC) at dose 17 nmol * p<0.01 ChEMBL. 6208361

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.