Detailed information for compound 1869449

Basic information

Technical information
  • TDR Targets ID: 1869449
  • Name: [(R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2 ]octan-7-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
  • MW: 396.479 | Formula: C23H28N2O4
  • H donors: 0 H acceptors: 2 LogP: 4.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C
  • InChi: 1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16-,21-,22+/m0/s1
  • InChiKey: NSBRKSWSLRQPJW-WWLNLUSPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl [(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methyl] carbonate
  • carbonic acid ethyl [(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinyl-2-quinuclidinyl]methyl] ester
  • carbonic acid ethyl [(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0024 0.6515 0.6515
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 1 1
Echinococcus multilocularis musashi 0.0033 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.9746 0.9746
Brugia malayi Cytochrome P450 family protein 0.0015 0.2435 0.2435
Leishmania major cytochrome p450-like protein 0.0015 0.2435 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0609 0.0609
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0024 0.6515 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0024 0.6515 0.6515
Echinococcus granulosus lamin 0.0033 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.2435 0.2435
Plasmodium vivax hypothetical protein, conserved 0.0024 0.6515 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.2803 0.2803
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0024 0.6515 0.5
Brugia malayi brahma associated protein 60 kDa 0.0024 0.6515 0.6515
Schistosoma mansoni lamin 0.0033 1 1
Schistosoma mansoni brg-1 associated factor 0.0024 0.6515 0.6515
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.2435 0.2435
Brugia malayi Cytochrome P450 family protein 0.0015 0.2435 0.2435
Loa Loa (eye worm) hypothetical protein 0.0016 0.2803 0.2803
Loa Loa (eye worm) hypothetical protein 0.0033 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0024 0.6515 0.6515
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.3542 0.3542
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0024 0.6515 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.2435 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0024 0.6515 0.6515
Echinococcus multilocularis lamin dm0 0.0033 1 1
Trypanosoma brucei cytochrome P450, putative 0.0015 0.2435 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.6515 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.6515 0.6515
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0024 0.6515 0.5
Echinococcus granulosus lamin dm0 0.0033 1 1
Chlamydia trachomatis SWIB complex protein 0.0024 0.6515 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0024 0.6515 0.5
Echinococcus granulosus intermediate filament protein 0.0033 1 1
Schistosoma mansoni lamin 0.0033 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0024 0.6515 0.6515
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0024 0.6515 0.6515
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0024 0.6515 0.5
Onchocerca volvulus 0.0033 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.2435 0.2435
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.2435 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.6515 0.6515
Echinococcus multilocularis SWI:SNF matrix associated 0.0024 0.6515 0.6515
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0024 0.6515 0.6515
Loa Loa (eye worm) brahma associated protein 0.0024 0.6515 0.6515
Echinococcus granulosus SWI:SNF matrix associated 0.0024 0.6515 0.6515
Brugia malayi brahma associated protein 60 kDa 0.0024 0.6515 0.6515
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.2803 0.2803
Schistosoma mansoni intermediate filament proteins 0.0033 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 1 1
Echinococcus multilocularis lamin 0.0033 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.2435 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.2549 0.2549
Loa Loa (eye worm) hypothetical protein 0.0015 0.2549 0.2549
Onchocerca volvulus 0.0033 1 1
Schistosoma mansoni hypothetical protein 0.0024 0.6515 0.6515
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.3542 0.3542

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 58.73727821 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 64.18539129 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (functional) 16.9301 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.8493 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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