Detailed information for compound 1832825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.818 | Formula: C16H22ClN3O
  • H donors: 0 H acceptors: 1 LogP: 2.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(CCCN2CCCCC2)cnc2c1cccc2.Cl
  • InChi: 1S/C16H21N3O.ClH/c20-16-14-7-2-3-8-15(14)17-13-19(16)12-6-11-18-9-4-1-5-10-18;/h2-3,7-8,13H,1,4-6,9-12H2;1H
  • InChiKey: NQINOPMDKDUFPZ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0037 0.5407 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0037 0.5407 0.5407
Echinococcus granulosus FTZ F1 alpha 0.001 0.0297 0.0297
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0037 0.5407 0.5267
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0297 0.0297
Schistosoma mansoni thyroid hormone receptor 0.001 0.0297 0.0297
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0297 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.5407 0.5267
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.5407 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.6792 0.6792
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0037 0.5407 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0297 0.0297
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.5407 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0297 0.0297
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0297 0.0297
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0297 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0297 0.0297
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0297 0.0297
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0297 0.0297
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0297 0.0297
Schistosoma mansoni nuclear hormone receptor 0.001 0.0297 0.0297
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0037 0.5407 0.5407
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0297 0.0297
Onchocerca volvulus 0.001 0.0297 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0297 0.0297
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0297 0.0297
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.6792 0.6693
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0297 0.0297
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0297 0.0297
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.6792 0.6792
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.6792 0.6792
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.5407 0.5267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.6792 0.6792
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.6792 0.6792
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.5407 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0297 0.0297
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0297 0.0297
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0037 0.5407 0.5407
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0297 0.0297
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 0.5407 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0297 0.0297
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0297 0.0297
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.6792 0.6693
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0297 0.0297
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0297 0.0297
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0297 0.0297
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.6792 0.6792
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0037 0.5407 0.5267
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 0.5407 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0037 0.5407 0.5
Schistosoma mansoni coup transcription factor 0.001 0.0297 0.0297
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0297 0.0297
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0297 0.0297
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.5407 0.5
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0297 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.6792 0.6792
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0037 0.5407 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0297 0.0297
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0297 0.0297
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0297 0.0297
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0297 0.0297

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 162 mg kg-1 Acute toxicity in ip dosed ICR mouse ChEMBL. 24445313

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

No literature references available for this target.

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