Detailed information for compound 1041511

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.272 | Formula: C13H11N7O2
  • H donors: 3 H acceptors: 5 LogP: -1.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cnc2c(n1)nc([nH]c2=O)N)NCc1ccccn1
  • InChi: 1S/C13H11N7O2/c14-13-19-10-9(12(22)20-13)16-6-8(18-10)11(21)17-5-7-3-1-2-4-15-7/h1-4,6H,5H2,(H,17,21)(H3,14,18,19,20,22)
  • InChiKey: IOVIZPQNGDWMTK-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
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0125 0.0359 1
Loa Loa (eye worm) matrixin family protein 0.0083 0.0015 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0237 0.1272 0.1272
Plasmodium vivax aspartyl proteinase, putative 0.0081 0 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0081 0 0.5
Plasmodium falciparum plasmepsin I 0.0081 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0081 0 0.5
Plasmodium falciparum plasmepsin II 0.0081 0 0.5
Brugia malayi Matrixin family protein 0.0083 0.0015 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0082 0.0003 0.0003
Plasmodium falciparum plasmepsin IV 0.0081 0 0.5
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0902 0.6725 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0761 0.0761
Plasmodium falciparum plasmepsin VI 0.0081 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0081 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0761 0.0761
Schistosoma mansoni memapsin-2 (A01 family) 0.0449 0.3011 0.3011
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0125 0.0359 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0081 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 1 degrees C Binding affinity to castor seed ricin A chain in rabbit reticulocyte lysate assessed as change in melting temperature at 500 uM after 30 mins by differential scanning calorimetry ChEMBL. 21641093
IC50 (binding) = 500 uM Inhibition of castor seed ricin A chain translation degradation activity in rabbit reticulocyte lysate after 90 mins by luciferase-based luminometer analysis ChEMBL. 21641093

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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