Detailed information for compound 1680321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.499 | Formula: C23H32O2
  • H donors: 1 H acceptors: 2 LogP: 6.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C(\C(=O)O)/C=C/C=C/C=C(\C=C\1/CCCC(=C1C(C)C)CC)/C
  • InChi: 1S/C23H32O2/c1-6-19-14-11-15-21(22(19)17(3)4)16-18(5)12-9-8-10-13-20(7-2)23(24)25/h7-10,12-13,16-17H,6,11,14-15H2,1-5H3,(H,24,25)/b9-8+,13-10+,18-12-,20-7-,21-16+
  • InChiKey: KRRKCGFSBZNROB-YRHBRCDZSA-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
Mus musculus retinoic acid receptor, beta Starlite/ChEMBL References
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL References
Gallus gallus Cellular retinoic acid-binding protein I Starlite/ChEMBL References
Mus musculus retinoic acid receptor, gamma Starlite/ChEMBL References
Mus musculus cellular retinoic acid binding protein II Starlite/ChEMBL References
Mus musculus retinoid X receptor alpha Starlite/ChEMBL References
Mus musculus retinoic acid 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
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein Cellular retinoic acid-binding protein I   137 aa 132 aa 32.6 %
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein Cellular retinoic acid-binding protein I   137 aa 133 aa 28.6 %
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Echinococcus multilocularis fatty acid binding protein FABP2 Cellular retinoic acid-binding protein I   137 aa 145 aa 31.7 %
Echinococcus granulosus fatty acid binding protein FABP2 Cellular retinoic acid-binding protein I   137 aa 136 aa 37.5 %
Echinococcus multilocularis fatty acids and retinol binding protein Cellular retinoic acid-binding protein I   137 aa 145 aa 33.8 %
Brugia malayi ecdysteroid receptor retinoid X receptor alpha 439 aa 352 aa 23.9 %
Echinococcus granulosus fatty acids and retinol binding protein Cellular retinoic acid-binding protein I   137 aa 145 aa 33.8 %
Onchocerca volvulus Cellular retinoic acid-binding protein I   137 aa 132 aa 28.8 %
Brugia malayi FAB1, identical cellular retinoic acid binding protein II 138 aa 139 aa 28.1 %
Echinococcus granulosus fatty acid binding protein FABP2 Cellular retinoic acid-binding protein I   137 aa 145 aa 31.7 %
Onchocerca volvulus Mannose-1-phosphate guanyltransferase alpha homolog Cellular retinoic acid-binding protein I   137 aa 123 aa 30.9 %
Loa Loa (eye worm) embryonic fatty acid-binding protein Bm-FAB-1 Cellular retinoic acid-binding protein I   137 aa 139 aa 24.5 %
Brugia malayi FAB1, identical Cellular retinoic acid-binding protein I   137 aa 139 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni retinoic acid receptor RXR 0.0293 0.283 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0264 0.2439 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0293 0.283 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0795 0.9608 1
Brugia malayi nuclear hormone receptor 0.0795 0.9608 1
Loa Loa (eye worm) hypothetical protein 0.0769 0.9259 0.9636

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 371 nM Inhibition of murine Retinoic acid receptor RAR beta ChEMBL. 7608895
IC50 (binding) = 708 nM Inhibition of binding to murine Retinoic acid receptor RAR gamma ChEMBL. 7608895
IC50 (binding) = 900 nM Inhibition of murine Retinoic acid receptor RAR alpha ChEMBL. 7608895
IC50 (binding) > 1000 nM Inhibition of murine Retinoic acid receptor RAR alpha ChEMBL. 7608895
IC50 (binding) > 1000 nM Inhibition of binding to murine Retinoid X receptor RXR alpha ChEMBL. 7608895
IC50 (binding) = 1 uM Inhibition of binding to chick skin Cytoplasmic retinoic acid binding protein ChEMBL. 7608895
IC50 (binding) > 500 uM Inhibition of binding to chick skin Cytoplasmic retinoic acid binding protein ChEMBL. 7608895
Kd (binding) > 200 nM Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1 ChEMBL. 7608895
Kd (binding) > 200 nM Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 2 ChEMBL. 7608895
Kd (binding) > 200 nM Binding affinity for human Retinoid X receptor RXR alpha ChEMBL. 7608895

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.