Detailed information for compound 186557

Basic information

Technical information
  • TDR Targets ID: 186557
  • Name: 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphth alen-2-yl)ethenyl]thiophene-2-carboxylic acid
  • MW: 354.506 | Formula: C22H26O2S
  • H donors: 1 H acceptors: 2 LogP: 7.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2c(cc1C(=C)c1ccc(s1)C(=O)O)C(C)(C)CCC2(C)C
  • InChi: 1S/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)
  • InChiKey: RXVCVOBCGBBMCP-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]thiophene-2-carboxylic acid
  • 5-[1-(1,1,4,4,7-pentamethyl-6-tetralinyl)vinyl]-2-thiophenecarboxylic acid
  • 5-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]-2-thenoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoid X receptor, beta Starlite/ChEMBL References
Homo sapiens retinoid X receptor, gamma Starlite/ChEMBL References
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Brugia malayi ecdysteroid receptor retinoid X receptor, gamma 340 aa 338 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0034 0.0022 0.0022
Onchocerca volvulus Protein ultraspiracle homolog 0.0034 0.0022 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0034 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0034 0.0022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0034 0.0022 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0034 0.0022 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.0022 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0034 0.0022 0.0022
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0452 0.9595 1
Brugia malayi ecdysteroid receptor 0.0034 0.0022 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0034 0.0022 0.0022
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.0022 0.0022
Echinococcus multilocularis FTZ F1 alpha 0.0034 0.0022 0.0022
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0034 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Echinococcus granulosus ecdysone induced protein 78C 0.0034 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0034 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0034 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0034 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.0022 1
Brugia malayi steroid hormone receptor 0.0034 0.0022 1
Schistosoma mansoni coup transcription factor 0.0034 0.0022 0.0022
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0034 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.0022 1
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.0022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0034 0.0022 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0034 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0034 0.0022 1
Onchocerca volvulus Bile acid receptor homolog 0.0034 0.0022 1
Schistosoma mansoni retinoic acid receptor RXR 0.047 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0034 0.0022 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.0022 0.0022
Echinococcus multilocularis ecdysone induced protein 78C 0.0034 0.0022 0.0022
Schistosoma mansoni thyroid hormone receptor 0.0034 0.0022 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0034 0.0022 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.0022 1
Schistosoma mansoni thyroid hormone receptor 0.0034 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.0022 1
Brugia malayi nuclear receptor NHR-88 0.0034 0.0022 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0034 0.0022 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0034 0.0022 0.0022
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0034 0.0022 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0034 0.0022 0.0022
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.0022 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0034 0.0022 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0034 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0034 0.0022 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0034 0.0022 0.0022
Brugia malayi Steroid receptor seven-up type 2 0.0034 0.0022 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0034 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0034 0.0022 0.0022
Schistosoma mansoni RAR-like nuclear receptor 0.0034 0.0022 0.0022
Brugia malayi nuclear hormone receptor 0.0034 0.0022 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.0022 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0034 0.0022 1
Schistosoma mansoni nuclear hormone receptor 0.0034 0.0022 0.0022
Echinococcus granulosus FTZ F1 alpha 0.0034 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Onchocerca volvulus 0.0034 0.0022 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0034 0.0022 0.0022
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.0022 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0034 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0034 0.0022 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0034 0.0022 0.0022

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 3 % Relative activity against Retinoic acid receptor alpha at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 3 % Relative activity against Retinoic acid receptor alpha at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 22 % Relative activity against Retinoic acid receptor gamma at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 22 % Relative activity against Retinoic acid receptor gamma at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 52 % Relative activity against Retinoic acid receptor RXR-alpha at 10e-6 M retinoid relative to 10e-6 M of 9-cis-RA. ChEMBL. 7650690
Activity (binding) = 52 % Relative activity against Retinoic acid receptor RXR-alpha at 10e-6 M retinoid relative to 10e-6 M of 9-cis-RA. ChEMBL. 7650690
Activity (binding) = 74 % Relative activity against Retinoic acid receptor beta at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 74 % Relative activity against Retinoic acid receptor beta at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
EC50 (binding) = 33 nM Effective concentrations against Retinoic acid receptor RXR-beta ChEMBL. 7650690
EC50 (binding) = 33 nM Effective concentrations against Retinoic acid receptor RXR-beta ChEMBL. 7650690
EC50 (binding) = 330 nM Effective concentration against Retinoic acid receptor RXR-alpha ChEMBL. 7650690
EC50 (binding) = 330 nM Effective concentration against Retinoic acid receptor RXR-alpha ChEMBL. 7650690
EC50 (binding) = 520 nM Effective concentrations against Retinoic acid receptor RXR-gamma ChEMBL. 7650690
EC50 (binding) = 520 nM Effective concentrations against Retinoic acid receptor RXR-gamma ChEMBL. 7650690

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.