Detailed information for compound 200144

Basic information

Technical information
  • TDR Targets ID: 200144
  • Name: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthal en-2-yl)-1,3-oxathiolan-2-yl]benzoic acid
  • MW: 396.542 | Formula: C24H28O3S
  • H donors: 1 H acceptors: 2 LogP: 6.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)C1(OCCS1)c1ccc2c(c1)C(C)(C)CCC2(C)C
  • InChi: 1S/C24H28O3S/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
  • InChiKey: SUYWERXMXNLIPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-(1,1,4,4-tetramethyltetralin-6-yl)-1,3-oxathiolan-2-yl]benzoic acid
  • 4-[2-(1,1,4,4-tetramethyl-6-tetralinyl)-1,3-oxathiolan-2-yl]benzoic acid

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0021 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0 0.5
Brugia malayi ecdysteroid receptor 0.0021 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0288 0.9594 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0 0.5
Brugia malayi nuclear hormone receptor 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0299 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0 0.5
Onchocerca volvulus 0.0021 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0 0.5
Brugia malayi steroid hormone receptor 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Relative activity against Retinoic acid receptor gamma at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 0 % Relative activity against Retinoic acid receptor gamma 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) = 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) = 27 % Relative activity against Retinoic acid receptor beta at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 27 % Relative activity against Retinoic acid receptor beta at 10e-6 M with respect to 10e-6 M of trans-RA ChEMBL. 7650690
Activity (binding) = 51 % 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) = 51 % Relative activity against Retinoic acid receptor RXR-alpha at 10e-6 M retinoid relative to 10e-6 M of 9-cis-RA. ChEMBL. 7650690
EC50 (binding) = 74 nM Effective concentration against Retinoic acid receptor RXR-alpha ChEMBL. 7650690
EC50 (binding) = 74 nM Effective concentration against Retinoic acid receptor RXR-alpha ChEMBL. 7650690
EC50 (binding) = 180 nM Effective concentrations against Retinoic acid receptor RXR-beta ChEMBL. 7650690
EC50 (binding) = 180 nM Effective concentrations against Retinoic acid receptor RXR-beta 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.

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