Detailed information for compound 38035

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 264.666 | Formula: C8H13ClN4O4
  • H donors: 1 H acceptors: 3 LogP: 0.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)CCOCn1cc[n+](c1/C=N/O)C.[Cl-]
  • InChi: 1S/C8H12N4O4.ClH/c1-10-2-3-11(8(10)6-9-13)7-16-5-4-12(14)15;/h2-3,6H,4-5,7H2,1H3;1H
  • InChiKey: TWPITBLAKKNIMB-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
Loa Loa (eye worm) glutamate receptor 1 0.0418 0.1126 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0498 0.231 0.231
Echinococcus multilocularis glutamate receptor 2 0.0498 0.231 0.231
Brugia malayi Glutamate receptor 1 precursor 0.0418 0.1126 0.5
Schistosoma mansoni glutamate receptor kainate 0.0934 0.8816 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0418 0.1126 0.1126
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.067 0.4883 0.4883
Schistosoma mansoni glutamate receptor NMDA 0.0498 0.231 0.154
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1013 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.067 0.4883 0.4883
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1013 1 1
Schistosoma mansoni glutamate receptor kainate 0.0934 0.8816 1
Echinococcus multilocularis glutamate receptor 2 0.0418 0.1126 0.1126
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.067 0.4883 0.4883
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1013 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1013 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0418 0.1126 0.1126
Brugia malayi Glutamate receptor 2 precursor 0.0418 0.1126 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1013 1 1
Loa Loa (eye worm) glutamate receptor 2 0.0418 0.1126 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0498 0.231 0.231
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.067 0.4883 0.4883
Echinococcus granulosus glutamate receptor 2 0.0498 0.231 0.231
Echinococcus multilocularis NMDA receptor 0.067 0.4883 0.4883

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 0.29 mM kg-1 LD50 value determined intramuscularly in mouse ChEMBL. 2016711
LD50 (ADMET) = 0.29 mM kg-1 LD50 value determined intramuscularly in mouse ChEMBL. 2016711
logD (ADMET) = 0 Partition coefficient (logD7.4) ChEMBL. 2016711
Survival (functional) = 2 Antidotal activity measured against soman in mice and activity expressed as the no. of survivors noted at 24 h out of population of 10 mice each exposed intramuscularly at the dose 1/4 of 2LD50 of the compound ChEMBL. 2016711
Survival (functional) = 1 Antidotal activity measured against soman in mice, activity expressed as the no. of survivors noted at 24 h out of population of 10 mice each exposed intramuscularly at the dose 1/16 of 2LD50 of the compound ChEMBL. 2016711
Survival (functional) = 2 Antidotal activity measured against soman in mice and activity expressed as the no. of survivors noted at 24 h out of population of 10 mice each exposed intramuscularly at the dose 1/4 of 2LD50 of the compound ChEMBL. 2016711

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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