Detailed information for compound 77868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 249.269 | Formula: C11H15N5O2
  • H donors: 1 H acceptors: 3 LogP: -0.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1cccc2c1[n+]([O-])c(n[n+]2[O-])N)CC
  • InChi: 1S/C11H15N5O2/c1-3-14(4-2)8-6-5-7-9-10(8)15(17)11(12)13-16(9)18/h5-7H,3-4H2,1-2H3,(H2,12,13)
  • InChiKey: KZHDFWFTTHOHBN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 glucosylceramidase, putative 0.026 0.7974 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4716 0.1027
Loa Loa (eye worm) ceramide glucosyltransferase 0.024 0.7168 0.7168
Schistosoma mansoni ceramide glucosyltransferase 0.024 0.7168 0.6974
Loa Loa (eye worm) hypothetical protein 0.0141 0.316 0.316
Trichomonas vaginalis glucosylceramidase, putative 0.026 0.7974 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.2996 0.2996
Echinococcus granulosus beta galactosidase 0.0137 0.2996 0.2517
Echinococcus granulosus non lysosomal glucosylceramidase 0.0209 0.5925 0.5646
Echinococcus multilocularis lysosomal alpha glucosidase 0.031 1 1
Echinococcus multilocularis ceramide glucosyltransferase 0.024 0.7168 0.6974
Loa Loa (eye worm) hypothetical protein 0.0137 0.2996 0.2996
Trichomonas vaginalis glucosylceramidase, putative 0.026 0.7974 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0209 0.5925 0.5646
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.026 0.7974 0.7974
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.026 0.7974 0.2846
Trichomonas vaginalis glucosylceramidase, putative 0.026 0.7974 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.4716 0.1027
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.024 0.7168 0.4993
Schistosoma mansoni alpha-glucosidase 0.031 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.031 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.026 0.7974 1
Onchocerca volvulus 0.031 1 1
Schistosoma mansoni beta-galactosidase 0.0137 0.2996 0.2517
Echinococcus multilocularis lysosomal alpha glucosidase 0.031 1 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0079 0.0641 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.024 0.7168 0.6974
Schistosoma mansoni bile acid beta-glucosidase-related 0.0209 0.5925 0.5646
Echinococcus granulosus bile acid beta glucosidase 0.0209 0.5925 0.5646
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0079 0.0641 1
Echinococcus granulosus lysosomal alpha glucosidase 0.031 1 1
Echinococcus multilocularis beta galactosidase 0.0137 0.2996 0.2517
Echinococcus multilocularis bile acid beta glucosidase 0.0209 0.5925 0.5646
Schistosoma mansoni alpha-glucosidase 0.031 1 1
Giardia lamblia Ceramide glucosyltransferase 0.0109 0.1837 0.5
Echinococcus granulosus ceramide glucosyltransferase 0.024 0.7168 0.6974
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0079 0.0641 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.026 0.7974 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.0209 0.5925 0.5646

Activities

Activity type Activity value Assay description Source Reference
C10 (functional) = 58.7 uM Concentration required to reduce plating efficiency to 10 percent of controls, under aerobic conditions in mouse SCCVII tumor cells. ChEMBL. 12502371
C10 (functional) = 67.7 uM Concentration required to reduce plating efficiency to 10 percent of controls, under hypoxic conditions in mouse SCCVII tumor cells. ChEMBL. 12502371
HCR (functional) = 0.87 Intraexperimental difference between the hypoxic and aerobic cytotoxicity ChEMBL. 12502371
RHT (functional) = 0.15 Intraexperimental ratio of hypoxic TPZ C10 to hypoxic BTO C10 in mouse SCCVII tumor cells. ChEMBL. 12502371

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.