Detailed information for compound 1509789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.489 | Formula: C22H32O
  • H donors: 0 H acceptors: 0 LogP: 5.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC1=C(c2ccccc2)[C@]2([C@@H](C1)CCC2)OCC
  • InChi: 1S/C22H32O/c1-3-5-6-8-14-19-17-20-15-11-16-22(20,23-4-2)21(19)18-12-9-7-10-13-18/h7,9-10,12-13,20H,3-6,8,11,14-17H2,1-2H3/t20-,22+/m1/s1
  • InChiKey: DTLDZNVFJVINHS-IRLDBZIGSA-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 1 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 5, group A, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus multilocularis FTZ F1 alpha Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus granulosus FTZ F1 nuclear receptor protein 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
Brugia malayi Nuclear hormone receptor family member nhr-25 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis FTZ F1 nuclear receptor protein 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
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis DNA topoisomerase II, putative 0.0285 0.2062 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0285 0.2062 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0285 0.2062 0.1401
Plasmodium falciparum DNA gyrase subunit B 0.0515 0.4983 0.3679
Schistosoma mansoni amidase 0.0303 0.2289 1
Echinococcus granulosus FTZ F1 alpha 0.0489 0.465 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0285 0.2062 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.0055 0.0242
Trypanosoma brucei DNA topoisomerase ii 0.0285 0.2062 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0303 0.2289 1
Brugia malayi amidase 0.0303 0.2289 1
Schistosoma mansoni DNA topoisomerase II 0.0285 0.2062 0.901
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0285 0.2062 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0285 0.2062 0.4435
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0285 0.2062 0.5
Giardia lamblia DNA topoisomerase II 0.0261 0.1749 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0303 0.2289 0.4922
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0285 0.2062 0.901
Leishmania major mitochondrial DNA topoisomerase II 0.0285 0.2062 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.0055 0.0242
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0285 0.2062 0.901
Brugia malayi Probable DNA topoisomerase II 0.0285 0.2062 0.901
Entamoeba histolytica DNA topoisomerase II, putative 0.0285 0.2062 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0303 0.2289 0.4922
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0285 0.2062 0.901
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0285 0.2062 1
Loa Loa (eye worm) hypothetical protein 0.0303 0.2289 1
Loa Loa (eye worm) TOPoisomerase family member 0.0285 0.2062 0.901
Plasmodium vivax DNA gyrase subunit B, putative 0.0515 0.4983 0.3679
Schistosoma mansoni fatty-acid amide hydrolase 0.0303 0.2289 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0303 0.2289 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0397 0.3482 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.6 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) = 6.3 Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control ChEMBL. 21391689
Ratio (functional) = 0.17 Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay ChEMBL. 21391689
Ratio (functional) = 0.55 Agonist activity at human SF-1 assessed as DAX1 1-23 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.