Detailed information for compound 1918479

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.414 | Formula: C21H24O2
  • H donors: 1 H acceptors: 2 LogP: 5.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C(/C=C/C=C(\C=C\1/CCCc2c1c(C)ccc2)/C)\C
  • InChi: 1S/C21H24O2/c1-15(7-4-8-16(2)14-20(22)23)13-19-12-6-11-18-10-5-9-17(3)21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,19-13+
  • InChiKey: BNDWDYJEHFQYFR-GYMMWQCESA-N  


Substructure search Similarity search

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
Rattus norvegicus 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
Onchocerca volvulus Retinoid X receptor alpha   467 aa 435 aa 31.5 %
Onchocerca volvulus DnaJ subfamily C member 16 homolog Retinoid X receptor alpha   467 aa 391 aa 29.4 %
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 Retinoid X receptor alpha   467 aa 400 aa 25.8 %
Loa Loa (eye worm) hypothetical protein Retinoid X receptor alpha   467 aa 390 aa 29.5 %
Loa Loa (eye worm) hypothetical protein Retinoid X receptor alpha   467 aa 401 aa 28.2 %
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Onchocerca volvulus Retinoid X receptor alpha   467 aa 379 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Aminopeptidase M1, putative 0.011 0.2129 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0039 0 0.5
Onchocerca volvulus 0.0045 0.0192 0.0192
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.011 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0192 0.0218
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Loa Loa (eye worm) aminopeptidase N 0.011 0.2129 0.2407
Loa Loa (eye worm) hypothetical protein 0.0335 0.8846 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0902 0.102
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0039 0 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0256 0.6498 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0091 0.1564 0.1768
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0046 0.0217 0.0334
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0046 0.0217 0.0334
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.2129 1
Echinococcus granulosus endothelin converting enzyme 1 0.0091 0.1564 0.1564
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0046 0.0217 0.0334
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.011 0.2129 1
Toxoplasma gondii peptidase family M13 protein 0.0091 0.1564 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0046 0.0217 0.0334
Loa Loa (eye worm) peptidase family M13 containing protein 0.0067 0.0855 0.0966
Loa Loa (eye worm) hypothetical protein 0.0069 0.0902 0.102
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0071 0.0975 0.15
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.011 0.2129 0.3276
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.011 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0071 0.0975 0.1102
Echinococcus multilocularis endothelin converting enzyme 1 0.0091 0.1564 0.1564
Loa Loa (eye worm) hypothetical protein 0.0067 0.0855 0.0966
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0091 0.1564 0.1564
Mycobacterium leprae probable zinc metalloprotease 0.0091 0.1564 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0302 0.7871 0.8898
Loa Loa (eye worm) peptidase family M13 containing protein 0.0067 0.0855 0.0966
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.011 0.2129 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.2129 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0071 0.0975 0.4578
Loa Loa (eye worm) hypothetical protein 0.0069 0.0902 0.102
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0902 0.102
Echinococcus multilocularis aminopeptidase N 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.6717 0.7593
Onchocerca volvulus 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0902 0.102
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0091 0.1564 0.2407
Mycobacterium ulcerans zinc metalloprotease 0.0091 0.1564 0.7347
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Entamoeba histolytica aminopeptidase, putative 0.011 0.2129 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0247 0.621 0.621
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0091 0.1564 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.1564 0.1768
Loa Loa (eye worm) hypothetical protein 0.0067 0.0855 0.0966
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Brugia malayi Peptidase family M13 containing protein 0.0091 0.1564 0.1564
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.011 0.2129 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.011 0.2129 0.3276
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0069 0.0902 0.102
Loa Loa (eye worm) hypothetical protein 0.0071 0.0975 0.1102
Brugia malayi Peptidase family M1 containing protein 0.011 0.2129 0.2129
Onchocerca volvulus 0.011 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0067 0.0855 0.0966
Brugia malayi hypothetical protein 0.011 0.2129 0.2129
Trypanosoma cruzi aminopeptidase, putative 0.011 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0855 0.0966
Echinococcus granulosus aminopeptidase N 0.0374 1 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0046 0.0217 0.0334
Loa Loa (eye worm) hypothetical protein 0.0091 0.1564 0.1768
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0256 0.6498 0.6498
Mycobacterium ulcerans aminopeptidase N PepN 0.011 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.0975 0.0975

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) < 5 % Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription at 10'-6 M by dual luciferase reporter assay relative to control ChEMBL. 26331194
Activity (binding) = 20 % Agonist activity at Gal4-fused human RAR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity at 1 uM treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay ChEMBL. 24801499
EC50 (binding) = 620 nM Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay ChEMBL. 24801499
EC50 (binding) = 880 nM Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation ChEMBL. 24801499
Kd (binding) = 10 nM Binding affinity to human RXR-alpha-ligand binding domain homodimers by fluorescence quenching method ChEMBL. 24801499
Kd (binding) = 2.33 uM Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry ChEMBL. 24801499

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

2 literature references were collected for this gene.

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