Detailed information for compound 513055

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.387 | Formula: C20H21N
  • H donors: 0 H acceptors: 0 LogP: 4.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CN2CCC1C(=C2)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C20H21N/c1-2-4-17(5-3-1)18-8-6-16(7-9-18)14-20-15-21-12-10-19(20)11-13-21/h1-9,15,19H,10-14H2
  • InChiKey: UNYOMMWMIQTZMD-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Cytochrome P450 family protein 0.0013 0.2767 0.2767
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.1193 0.1193
Brugia malayi steroid hormone receptor 0.0008 0.1193 0.1193
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.4938 0.4938
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.1193 0.2416
Schistosoma mansoni coup transcription factor 0.0008 0.1193 0.1193
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.1193 0.1193
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.1193 0.1193
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.1193 0.2416
Brugia malayi ecdysteroid receptor 0.0008 0.1193 0.1193
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.4938 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.1193 0.1193
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.4938 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.1193 0.2416
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.4938 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.1193 0.1193
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.1193 0.1193
Entamoeba histolytica hypothetical protein 0.0035 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.1193 0.2416
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.1193 0.1193
Loa Loa (eye worm) CYP4Cod1 0.0013 0.2767 0.5605
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.1193 0.1193
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.1193 0.1193
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.4938 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.1193 0.1193
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 0.1193 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.1193 0.2416
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.1193 0.1193
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.4938 0.4938
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.2767 0.5605
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.1193 0.1193
Schistosoma mansoni thyroid hormone receptor 0.0008 0.1193 0.1193
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.1193 0.1193
Entamoeba histolytica hypothetical protein 0.0035 1 1
Echinococcus granulosus FTZ F1 alpha 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.1193 0.1193
Brugia malayi nuclear hormone receptor 0.0008 0.1193 0.1193
Schistosoma mansoni thyroid hormone receptor 0.0008 0.1193 0.1193
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.4938 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.1193 0.1193
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.1193 0.1193
Onchocerca volvulus 0.0008 0.1193 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.4938 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.4938 0.4938
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.1193 0.1193
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.1193 0.1193
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 0.1193 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.1193 0.1193
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.1193 0.1193
Schistosoma mansoni ap endonuclease 0.0019 0.4938 0.4938
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.4938 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.1193 0.1193
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.1193 0.1193
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.1193 0.2416
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.4938 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.1193 0.1193
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.1193 0.1193
Entamoeba histolytica hypothetical protein 0.0035 1 1
Entamoeba histolytica hypothetical protein 0.0035 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.1193 0.1193
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.1193 0.1193
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.1193 0.1193
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.2767 0.5605
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.1193 0.1193
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.4938 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.1193 0.1193
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.1193 0.2416
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 1 1
Schistosoma mansoni hypothetical protein 0.0035 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.1193 0.1193
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.1193 0.2416
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.1193 0.1193
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.4938 1
Schistosoma mansoni nuclear hormone receptor 0.0008 0.1193 0.1193
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.1193 0.1193
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.4938 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.4938 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.1193 0.1193
Onchocerca volvulus Bile acid receptor homolog 0.0008 0.1193 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.1193 0.1193
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.1193 0.1193
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.4938 0.5
Brugia malayi nuclear receptor NHR-88 0.0008 0.1193 0.1193
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.1193 0.1193
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.1193 0.1193
Toxoplasma gondii exonuclease III APE 0.0019 0.4938 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.1193 0.2416
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.4938 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.4938 0.4938
Brugia malayi Cytochrome P450 family protein 0.0013 0.2767 0.2767
Loa Loa (eye worm) hypothetical protein 0.0009 0.1587 0.3214

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.73 uM Inhibition of Trypanosoma cruzi recombinant squalene synthase ChEMBL. 17371809
IC50 (functional) = 4.7 uM Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigotes in rat L6 cells ChEMBL. 17371809
IC50 (functional) = 4.7 uM Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigotes in rat L6 cells ChEMBL. 17371809
IC50 (binding) > 20 uM Inhibition of human recombinant squalene synthase ChEMBL. 17371809
IC50 (binding) > 20 uM Inhibition of human recombinant squalene synthase ChEMBL. 17371809
IC50 (ADMET) = 20.5 uM Growth inhibition of rat L6 cells ChEMBL. 17371809
Ratio IC50 (functional) = 4.4 Selectivity index, ratio of IC50 for rat L6 cells over IC50 for intracellular Trypanosoma cruzi amastigotes ChEMBL. 17371809
Ratio IC50 (binding) > 27 Selectivity index, ratio of IC50 for human recombinat squalene synthase over IC50 for Trypanosoma cruzi squalene synthase ChEMBL. 17371809

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 17371809

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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