Detailed information for compound 1491776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.432 | Formula: C20H26N2O3
  • H donors: 1 H acceptors: 3 LogP: 4.75 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1cc(ccc1C(C)C)N(c1ccc(cn1)C(=O)O)CC
  • InChi: 1S/C20H26N2O3/c1-5-11-25-18-12-16(8-9-17(18)14(3)4)22(6-2)19-10-7-15(13-21-19)20(23)24/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24)
  • InChiKey: YAOLHBZSNTZZQF-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 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 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 mansoni retinoic acid receptor RXR 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
Schistosoma mansoni retinoic acid receptor RXR 0.0128 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2653 0.2653
Loa Loa (eye worm) hypothetical protein 0.005 0.3017 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.3017 1
Entamoeba histolytica hypothetical protein 0.0036 0.1789 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.3017 1
Entamoeba histolytica hypothetical protein 0.0036 0.1789 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.1621 0.1621
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1789 0.1789
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.3017 1
Entamoeba histolytica hypothetical protein 0.0036 0.1789 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.1789 0.1789
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2653 0.2653
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2653 0.2773
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2653 0.2653
Brugia malayi hypothetical protein 0.0036 0.1789 0.5929
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2653 0.2773
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1621 0.5371
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0123 0.957 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2653 0.8794
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2653 0.2653
Entamoeba histolytica hypothetical protein 0.0036 0.1789 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1789 0.1869
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1789 0.1789
Loa Loa (eye worm) hypothetical protein 0.0034 0.1621 0.5371
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2653 0.2653
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2653 0.8794

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 450 nM Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay ChEMBL. 24900241
Emax (functional) = 120 % Agonist activity at RXRalpha transfected in human COS1 cells at 1 uM after 18 hrs by luciferase reporter gene transactivation assay relative to LGD1069 ChEMBL. 24900241

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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