Detailed information for compound 1512870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.569 | Formula: C28H34O
  • H donors: 1 H acceptors: 1 LogP: 7.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC1=C(c2ccccc2)[C@]2([C@@H](C1)[C@H](O)CC2)C(=C)c1ccccc1
  • InChi: 1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
  • InChiKey: ZFXMYHPLTQTTFW-REUBFRLUSA-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 nuclear receptor subfamily 5, group A, member 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 5, group A, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
Echinococcus multilocularis FTZ F1 alpha Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma japonicum ko:K08027 nuclear receptor, subfamily 5, group A, member 2, putative Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus multilocularis FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein Get druggable targets OG5_131813 All targets in OG5_131813
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein nuclear receptor subfamily 5, group A, member 2 469 aa 431 aa 22.5 %
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0223 0.3258 0.542
Loa Loa (eye worm) hypothetical protein 0.015 0.1401 0.131
Echinococcus granulosus tubulin alpha chain 0.0223 0.3258 0.2746
Schistosoma mansoni alpha tubulin 0.0223 0.3258 0.5354
Echinococcus multilocularis Tubulin beta 2C chain 0.0332 0.6012 1
Echinococcus multilocularis tubulin alpha chain 0.0223 0.3258 0.4811
Loa Loa (eye worm) tubulin beta-1 chain 0.0332 0.6012 1
Echinococcus granulosus tubulin epsilon chain 0.0168 0.1857 0.1239
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.0706 0.1174
Echinococcus multilocularis tubulin gamma 1 chain 0.0168 0.1857 0.217
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Leishmania major beta tubulin 0.0332 0.6012 1
Entamoeba histolytica tubulin family protein 0.0332 0.6012 1
Leishmania major beta tubulin 0.0332 0.6012 1
Echinococcus multilocularis tubulin alpha chain 0.0223 0.3258 0.4811
Brugia malayi alpha-tubulin 0.0223 0.3258 0.542
Loa Loa (eye worm) hypothetical protein 0.0223 0.3258 0.4811
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Loa Loa (eye worm) tubulin beta-4 chain 0.0332 0.6012 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0332 0.6012 1
Leishmania major beta tubulin 0.0332 0.6012 1
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Echinococcus multilocularis tubulin alpha 3 chain 0.0223 0.3258 0.4811
Echinococcus granulosus peroxisome assembly protein 26 0.0223 0.3258 0.2746
Echinococcus granulosus tubulin alpha 3 chain 0.0223 0.3258 0.2746
Loa Loa (eye worm) tubulin beta chain 0.0332 0.6012 1
Leishmania major beta tubulin 0.0332 0.6012 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.015 0.1401 0.131
Echinococcus granulosus Tubulin beta 2C chain 0.0332 0.6012 0.5709
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Giardia lamblia Beta tubulin 0.0332 0.6012 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0332 0.6012 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0332 0.6012 1
Trypanosoma brucei beta tubulin 0.0168 0.1857 0.309
Echinococcus granulosus tubulin alpha 3 chain 0.0223 0.3258 0.2746
Brugia malayi tubulin alpha chain - mouse 0.0223 0.3258 0.542
Leishmania major beta tubulin 0.0332 0.6012 1
Plasmodium vivax tubulin alpha chain, putative 0.0223 0.3258 0.3372
Trypanosoma brucei alpha tubulin 0.0223 0.3258 0.542
Trypanosoma brucei beta tubulin 0.0332 0.6012 1
Trypanosoma brucei alpha tubulin 0.0223 0.3258 0.542
Echinococcus granulosus Tubulin alpha 1 chain 0.0223 0.3258 0.2746
Schistosoma mansoni tubulin subunit gamma 0.0168 0.1857 0.299
Echinococcus multilocularis Tubulin alpha 1 chain 0.0223 0.3258 0.4811
Leishmania major beta tubulin 0.0332 0.6012 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit alpha 0.0223 0.3258 0.5354
Trichomonas vaginalis tubulin gamma chain, putative 0.0168 0.1857 0.309
Trichomonas vaginalis tubulin beta chain, putative 0.0223 0.3258 0.542
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.015 0.1401 0.233
Echinococcus granulosus Tubulin beta 2C chain 0.0332 0.6012 0.5709
Trichomonas vaginalis tubulin epsilon chain, putative 0.0223 0.3258 0.542
Trypanosoma brucei epsilon tubulin 0.0168 0.1857 0.309
Echinococcus granulosus tubulin beta 4A class IVa 0.0332 0.6012 0.5709
Leishmania major beta tubulin 0.0332 0.6012 1
Toxoplasma gondii beta tubulin 0.0332 0.6012 1
Loa Loa (eye worm) alpha-tubulin 0.0223 0.3258 0.4811
Echinococcus granulosus tubulin alpha chain 0.0223 0.3258 0.2746
Echinococcus granulosus tubulin subunit TubB 0.0223 0.3258 0.2746
Leishmania major beta tubulin 0.0332 0.6012 1
Loa Loa (eye worm) tubulin alpha chain 0.0223 0.3258 0.4811
Plasmodium vivax tubulin alpha chain, putative 0.0223 0.3258 0.3372
Loa Loa (eye worm) tubulin beta-2A chain 0.0332 0.6012 1
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Echinococcus multilocularis tubulin alpha 1C chain 0.0223 0.3258 0.4811
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Plasmodium falciparum alpha tubulin 2 0.0223 0.3258 0.3372
Echinococcus granulosus tubulin alpha 1C chain 0.0223 0.3258 0.2746
Leishmania major beta tubulin 0.0332 0.6012 1
Plasmodium falciparum alpha tubulin 1 0.0223 0.3258 0.3372
Trichomonas vaginalis tubulin, putative 0.0332 0.6012 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0128 0.0838 0.0249
Echinococcus granulosus tubulin alpha chain 0.0223 0.3258 0.2746
Brugia malayi beta-tubulin, identical 0.0332 0.6012 1
Echinococcus granulosus tubulin alpha 1C chain 0.0223 0.3258 0.2746
Entamoeba histolytica tubulin alpha-1 chain 0.0223 0.3258 0.3372
Echinococcus multilocularis Tubulin beta 2C chain 0.0332 0.6012 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0223 0.3258 0.4811
Toxoplasma gondii alpha-tubulin I, putative 0.0223 0.3258 0.3372
Echinococcus granulosus tubulin gamma 1 chain 0.0168 0.1857 0.1239
Brugia malayi tubulin alpha-2 chain 0.0223 0.3258 0.542
Giardia lamblia Beta tubulin 0.0332 0.6012 1
Entamoeba histolytica tubulin alpha chain, putative 0.0223 0.3258 0.3372
Trichomonas vaginalis tubulin epsilon chain, putative 0.0223 0.3258 0.542
Loa Loa (eye worm) tubulin alpha-2 chain 0.0223 0.3258 0.4811
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0123 0.0706 0.1047
Entamoeba histolytica tubulin family protein 0.0332 0.6012 1
Schistosoma mansoni alpha tubulin 0.0223 0.3258 0.5354
Loa Loa (eye worm) beta-tubulin 0.0332 0.6012 1
Brugia malayi Tubulin gamma chain 0.0168 0.1857 0.309
Loa Loa (eye worm) tubulin alpha 2 0.015 0.1401 0.131
Brugia malayi Tubulin alpha chain 0.0223 0.3258 0.542
Brugia malayi Tubulin alpha-2 chain 0.0223 0.3258 0.542
Trypanosoma cruzi alpha tubulin, putative 0.0223 0.3258 0.3372
Trypanosoma brucei epsilon tubulin 0.0168 0.1857 0.309
Echinococcus multilocularis Tubulin alpha 1 chain 0.0223 0.3258 0.4811
Echinococcus multilocularis Tubulin beta 2C chain 0.0332 0.6012 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0223 0.3258 0.2746
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Trypanosoma brucei beta tubulin 0.0332 0.6012 1
Trypanosoma cruzi beta tubulin, putative 0.0332 0.6012 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0223 0.3258 0.2746
Leishmania major beta tubulin 0.0332 0.6012 1
Echinococcus granulosus tubulin beta 1 chain 0.0332 0.6012 0.5709
Trypanosoma brucei beta tubulin 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit beta 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit epsilon 0.0168 0.1857 0.299
Echinococcus granulosus Tubulin beta 2C chain 0.0332 0.6012 0.5709
Echinococcus multilocularis hypothetical protein 0.0223 0.3258 0.4811
Echinococcus granulosus tubulin subunit beta 0.0332 0.6012 0.5709
Trichomonas vaginalis tubulin alpha chain, putative 0.0168 0.1857 0.309
Leishmania major beta tubulin 0.0332 0.6012 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0332 0.6012 1
Echinococcus granulosus tubulin alpha 0.0168 0.1857 0.1239
Plasmodium falciparum tubulin beta chain 0.0332 0.6012 1
Toxoplasma gondii alpha tubulin TUBA1 0.0223 0.3258 0.3372
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Trichomonas vaginalis tubulin gamma chain, putative 0.0168 0.1857 0.309
Trichomonas vaginalis tubulin beta chain, putative 0.0223 0.3258 0.542
Echinococcus multilocularis tubulin alpha chain 0.0223 0.3258 0.4811
Brugia malayi Tubulin beta-1 chain 0.0332 0.6012 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.0706 0.1174
Trypanosoma brucei tubulin gamma chain 0.0168 0.1857 0.309
Giardia lamblia Alpha-tubulin 0.0223 0.3258 0.3372
Leishmania major beta tubulin 0.0332 0.6012 1
Leishmania major beta tubulin 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit beta 0.0332 0.6012 1
Echinococcus granulosus Tubulin beta 2C chain 0.0332 0.6012 0.5709
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Giardia lamblia Alpha-tubulin 0.0223 0.3258 0.3372
Echinococcus multilocularis tubulin subunit beta 0.0332 0.6012 1
Echinococcus multilocularis tubulin epsilon chain 0.0168 0.1857 0.217
Echinococcus multilocularis tubulin alpha chain 0.0223 0.3258 0.4811
Loa Loa (eye worm) alpha-tubulin 0.0223 0.3258 0.4811
Leishmania major beta tubulin 0.0332 0.6012 1
Trichomonas vaginalis tubulin beta chain, putative 0.0332 0.6012 1
Toxoplasma gondii beta-1 tubulin, putative 0.0332 0.6012 1
Loa Loa (eye worm) BEN-1 protein 0.0332 0.6012 1
Echinococcus granulosus Tubulin beta 2C chain 0.0332 0.6012 0.5709
Echinococcus multilocularis beta tubulin 0.0332 0.6012 1
Echinococcus multilocularis tubulin subunit TubB 0.0223 0.3258 0.4811
Brugia malayi Tubulin alpha-2 chain 0.0223 0.3258 0.542
Echinococcus granulosus tubulin alpha chain 0.0223 0.3258 0.2746
Toxoplasma gondii beta-tubulin, putative 0.0332 0.6012 1
Loa Loa (eye worm) tubulin alpha 2 0.015 0.1401 0.131
Echinococcus granulosus alpha tubulin 0.0223 0.3258 0.2746
Trichomonas vaginalis tubulin beta chain, putative 0.0223 0.3258 0.542
Loa Loa (eye worm) hypothetical protein 0.0128 0.0838 0.0249
Schistosoma mansoni tubulin subunit alpha 0.0223 0.3258 0.5354
Echinococcus multilocularis tubulin alpha 1C chain 0.0223 0.3258 0.4811
Leishmania major beta tubulin 0.0332 0.6012 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0223 0.3258 0.4811
Echinococcus multilocularis beta tubulin 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit beta 0.0332 0.6012 1
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Schistosoma mansoni alpha tubulin 0.0223 0.3258 0.5354
Schistosoma mansoni tubulin subunit alpha 0.0223 0.3258 0.5354
Leishmania major alpha tubulin 0.0223 0.3258 0.3372
Trypanosoma brucei alpha tubulin 0.0223 0.3258 0.542
Echinococcus multilocularis peroxisome assembly protein 26 0.0223 0.3258 0.4811
Trypanosoma brucei beta tubulin 0.0332 0.6012 1
Plasmodium vivax tubulin beta chain, putative 0.0332 0.6012 1
Trichomonas vaginalis tubulin beta chain, putative 0.0223 0.3258 0.542
Giardia lamblia Beta tubulin 0.0332 0.6012 1
Echinococcus multilocularis tubulin alpha 0.0168 0.1857 0.217
Schistosoma mansoni tubulin subunit beta 0.0332 0.6012 1
Echinococcus granulosus tubulin alpha chain 0.0223 0.3258 0.2746
Trypanosoma brucei epsilon tubulin 0.0168 0.1857 0.309
Trypanosoma brucei alpha tubulin 0.0223 0.3258 0.542
Echinococcus multilocularis tubulin beta 1 chain 0.0332 0.6012 1
Echinococcus granulosus beta tubulin 0.0332 0.6012 0.5709
Leishmania major beta tubulin 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit beta 0.0332 0.6012 1
Echinococcus granulosus beta tubulin 0.0332 0.6012 0.5709
Loa Loa (eye worm) tubulin gamma chain 0.0168 0.1857 0.217
Trichomonas vaginalis tubulin epsilon chain, putative 0.0332 0.6012 1
Leishmania major beta tubulin 0.0332 0.6012 1
Leishmania major beta tubulin 0.0332 0.6012 1
Schistosoma mansoni tubulin subunit beta 0.0332 0.6012 1
Echinococcus multilocularis tubulin alpha chain 0.0223 0.3258 0.4811
Loa Loa (eye worm) tubulin alpha chain 0.0223 0.3258 0.4811
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0332 0.6012 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0128 0.0838 0.1394
Loa Loa (eye worm) BEN-1 protein 0.0332 0.6012 1
Trichomonas vaginalis tubulin beta chain, putative 0.0223 0.3258 0.542
Trichomonas vaginalis tubulin beta chain, putative 0.0223 0.3258 0.542
Leishmania major alpha tubulin 0.0223 0.3258 0.3372

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at human LRH-1 ligand binding domain with Coomassie blue staining by PAGE method ChEMBL. 21391689
Activity (functional) Agonist activity human LRH-1 in HEK293 cells assessed as increase in StAR mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity human LRH-1 in HEK293 cells assessed as increase in MeOx1 mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity at mouse SF-1 expressed in HEK293 cells assessed as increase in MeOx1 mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity at mouse SF-1 expressed in HEK293 cells assessed as increase in SHP mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity at mouse SF-1 expressed in HEK293 cells assessed as increase in SHP mRNA levels after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity human LRH-1 in HEK293 cells assessed as increase in GOS2 mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity at mouse SF-1 expressed in HEK293 cells assessed as increase in StAR mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity at mouse SF-1 expressed in HEK293 cells assessed as increase in SHP mRNA levels at 5 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity at mouse SF-1 expressed in HEK293 cells assessed as increase in GOS2 mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (functional) Agonist activity human LRH-1 in HEK293 cells assessed as increase in SHP mRNA levels at 10 uM after 24 hrs by RT-qPCR method ChEMBL. 21391689
Activity (binding) Displacement of dipalmitoyl phosphatidylinositol 4,5-bisphosphate from mouse SF-1 ligand binding domain at 1 uM after 16 hrs with Coomassie blue staining by PAGE method ChEMBL. 21391689
EC50 (functional) = 6.6 Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control ChEMBL. 21391689
EC50 (functional) = 7.5 Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control ChEMBL. 21391689
Ratio (functional) = 1 Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay ChEMBL. 21391689
Ratio (functional) = 1 Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay ChEMBL. 21391689

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.