Detailed information for compound 2146019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.235 | Formula: C27H32O3
  • H donors: 1 H acceptors: 2 LogP: 7.5 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)[C@@]12CCCC[C@@H]1Oc1c2cc2c(c1)C(C)(C)CCC2(C)C
  • InChi: InChI=1S/C27H32O3/c1-25(2)13-14-26(3,4)20-16-22-21(15-19(20)25)27(12-6-5-7-23(27)30-22)18-10-8-17(9-11-18)24(28)29/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,28,29)/t23-,27+/m0/s1
  • InChiKey: GNYIFRIYMYLWAP-WNCULLNHSA-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 retinoid X receptor, alpha References
Homo sapiens nuclear receptor subfamily 4, group A, member 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131502 All targets in OG5_131502
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131502 All targets in OG5_131502
Brugia malayi nuclear hormone receptor family member nhr-6 Get druggable targets OG5_131502 All targets in OG5_131502
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
Schistosoma mansoni retinoic acid receptor RXR 0.014 0.3472 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0129 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.014 0.3472 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 5.5 Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay ChEMBL. 26820900
Efficacy (binding) Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay relative to bexarotene ChEMBL. 26820900
Efficacy (binding) = 92 % Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay relative to bexarotene ChEMBL. 26820900
pEC50 (binding) Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene assay ChEMBL. 26820900

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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