Detailed information for compound 1803167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.37 | Formula: C16H20N6
  • H donors: 2 H acceptors: 3 LogP: 2.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1nc(CNCC)nc2c1cnn2c1ccccc1
  • InChi: 1S/C16H20N6/c1-3-17-11-14-20-15(18-4-2)13-10-19-22(16(13)21-14)12-8-6-5-7-9-12/h5-10,17H,3-4,11H2,1-2H3,(H,18,20,21)
  • InChiKey: OHQOPBDWCLQLCN-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
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Echinococcus granulosus aldo keto reductase 0.0031 1 1
Leishmania major aldo-keto reductase-like protein 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 1 1
Toxoplasma gondii aldose reductase, putative 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Entamoeba histolytica aldose reductase, putative 0.0031 1 1
Echinococcus granulosus aldo keto reductase 0.0031 1 1
Schistosoma mansoni aldo-keto reductase 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.4091 0.4091
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.4091 0.4091
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Trypanosoma cruzi aldo/keto reductase, putative 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Trypanosoma brucei unspecified product 0.0021 0.4091 0.4091
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Entamoeba histolytica aldose reductase, putative 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0031 1 1
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 1 1
Loa Loa (eye worm) oxidoreductase 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Schistosoma mansoni aldo-keto reductase 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0031 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.4091 0.4091
Loa Loa (eye worm) oxidoreductase 0.0031 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.4091 0.4091
Loa Loa (eye worm) oxidoreductase 0.0031 1 1
Echinococcus granulosus aldehyde reductase 0.0022 0.4471 0.0643
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Echinococcus multilocularis aldehyde reductase 0.0022 0.4471 0.0643
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Loa Loa (eye worm) oxidoreductase 0.0031 1 1
Giardia lamblia Aldose reductase 0.0031 1 1
Schistosoma mansoni pol-related 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Mycobacterium ulcerans oxidoreductase 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Echinococcus granulosus aldo keto reductase 0.0031 1 1
Trypanosoma brucei prostaglandin f synthase 0.0031 1 1
Echinococcus granulosus hypothetical protein 0.0031 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Giardia lamblia Aldose reductase 0.0031 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.4091 0.4091
Loa Loa (eye worm) oxidoreductase 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 1 1
Leishmania major prostaglandin f synthase, putative 0.0031 1 1
Trypanosoma cruzi aldo-keto reductase 0.0031 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 1 10'-4M Cytotoxicity against Homo sapiens (human) G361 cells by SRB assay ChEMBL. No reference
IZ (functional) = 13.3 mm Antibacterial activity against Escherichia coli NCIM 2803 at 20 ug/ml after 24 hr by agar diffusion method 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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