Detailed information for compound 1721039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.315 | Formula: C17H13N5O6
  • H donors: 2 H acceptors: 6 LogP: 2.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=N/NC(=O)c2onc(n2)c2ccc(cc2)[N+](=O)[O-])ccc1O
  • InChi: 1S/C17H13N5O6/c1-27-14-8-10(2-7-13(14)23)9-18-20-16(24)17-19-15(21-28-17)11-3-5-12(6-4-11)22(25)26/h2-9,23H,1H3,(H,20,24)/b18-9+
  • InChiKey: IRTVKZXOGTYFGT-GIJQJNRQSA-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
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0022 0.2112 0.1184
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.9905 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.6323 0.5954
Echinococcus granulosus aminopeptidase N 0.0035 0.6323 0.5891
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Echinococcus multilocularis dna polymerase eta 0.0045 0.9905 0.9894
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.1052 0.5
Onchocerca volvulus 0.0035 0.6323 0.5
Brugia malayi Peptidase family M1 containing protein 0.0035 0.6323 0.6323
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Brugia malayi Peptidase family M1 containing protein 0.0035 0.6323 0.6323
Mycobacterium ulcerans aminopeptidase N PepN 0.0035 0.6323 1
Brugia malayi hypothetical protein 0.0025 0.3105 0.3105
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0.6323 0.5954
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.3105 0.2295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0.6323 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.1052 0.1052
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Leishmania major DNA polymerase eta, putative 0.0032 0.528 0.4775
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.9905 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0035 0.6323 0.5891
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0035 0.6323 0.5891
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0.6323 0.5954
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.3105 0.2319
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0035 0.6323 0.5891
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Leishmania major hypothetical protein, conserved 0.0025 0.3105 0.2319
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3105 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.528 0.4775
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0022 0.2112 0.1184
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.6323 0.5954
Loa Loa (eye worm) hypothetical protein 0.0045 0.9905 0.9894
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.6323 0.5954
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3105 0.2319
Echinococcus multilocularis aminopeptidase N 0.0035 0.6323 0.5891
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Trypanosoma cruzi aminopeptidase, putative 0.0035 0.6323 0.5954
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3105 0.5
Echinococcus granulosus dna polymerase eta 0.0045 0.9905 0.9894
Loa Loa (eye worm) hypothetical protein 0.0022 0.2112 0.1184
Leishmania major DNA polymerase eta, putative 0.0045 0.9905 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.3105 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.9905 0.9905
Brugia malayi hypothetical protein 0.0035 0.6323 0.6323
Loa Loa (eye worm) aminopeptidase N 0.0035 0.6323 0.5891
Entamoeba histolytica aminopeptidase, putative 0.0035 0.6323 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.2112 0.1184
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.2112 0.1184
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.6323 0.5954
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0.6323 0.5954
Giardia lamblia DINP protein human, muc B family 0.0019 0.1052 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.1052 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.528 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.6323 0.5891
Schistosoma mansoni DNA polymerase eta 0.0045 0.9905 0.9894
Onchocerca volvulus 0.0035 0.6323 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0022 0.2112 0.1197
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3105 0.2319
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0.6323 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y after 5 days ChEMBL. 23006639
IC50 (functional) Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y infected in rhesus monkey LLC-MK2 cells assessed parasite viability after 24 hrs ChEMBL. 23006639
Inhibition (binding) = 47 % Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate at 100 uM after 10 mins ChEMBL. 23006639

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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