Detailed information for compound 1055518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.424 | Formula: C21H22N4O3
  • H donors: 0 H acceptors: 3 LogP: 3.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1c1occ(n1)CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H22N4O3/c1-16-4-2-3-5-20(16)21-22-17(15-28-21)14-23-10-12-24(13-11-23)18-6-8-19(9-7-18)25(26)27/h2-9,15H,10-14H2,1H3
  • InChiKey: YDBQGBVVZBCSMG-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
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.008 0.005 1
Brugia malayi Melibiase family protein 0.008 0.005 0.005
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.3185 0.3899 1
Toxoplasma gondii melibiase subfamily protein 0.012 0.0099 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.012 0.0099 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.3185 0.3899 1
Brugia malayi MAP kinase sur-1 0.006 0.0025 0.0025
Echinococcus multilocularis Glycoside hydrolase, family 27 0.012 0.0099 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.3185 0.3899 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0023 0.0023
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.0025 0.0025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0023 0.0023
Leishmania major malonyl-coa decarboxylase-like protein 0.3185 0.3899 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.012 0.0099 1
Giardia lamblia Kinase, CMGC MAPK 0.006 0.0025 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.0099 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.005 0.5007
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.0099 1
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0025 0.2469
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.0099 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.8107 1 0.5
Loa Loa (eye worm) hypothetical protein 0.8107 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.005 0.5007
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.008 0.005 0.005
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.0099 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0023 0.0023

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -24 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 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

No literature references available for this target.

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