Detailed information for compound 319758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 124.184 | Formula: C7H12N2
  • H donors: 1 H acceptors: 0 LogP: -0.11 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC2C(C1)CCC2
  • InChi: 1S/C7H12N2/c8-7-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2,(H2,8,9)
  • InChiKey: BJTCDQQHCOHHOO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References

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 phosphoenolpyruvate carboxykinase 0.0698 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0698 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0698 1 1
Treponema pallidum phosphoenolpyruvate carboxykinase 0.0698 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0698 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.0698 1 1
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.0698 1 1
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.0698 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0262 0.2408 0.1715
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0214 0.1571 0.0802
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0698 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0223 0.1732 0.0977
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.0698 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0391 0.4648 0.4159
Echinococcus multilocularis nmda type glutamate receptor 0.0223 0.1732 0.0977
Onchocerca volvulus 0.0582 0.7974 0.5
Echinococcus multilocularis glutamate receptor 2 0.0216 0.1603 0.0836
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.0698 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0262 0.2408 0.1715
Echinococcus granulosus nmda type glutamate receptor 0.0391 0.4648 0.4159
Brugia malayi hypothetical protein 0.0255 0.2292 0.0821
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.0698 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0216 0.1603 0.0836
Echinococcus multilocularis glutamate receptor NMDA 0.0177 0.0926 0.0098
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0582 0.7974 0.6434
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0262 0.2408 0.1715
Schistosoma mansoni glutamate receptor NMDA 0.0439 0.5485 0.4623
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0582 0.7974 0.6434
Echinococcus granulosus glutamate NMDA receptor subunit 0.0216 0.1603 0.0836
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0262 0.2408 0.1715
Echinococcus granulosus glutamate receptor NMDA 0.0177 0.0926 0.0098
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0698 1 1
Echinococcus multilocularis glutamate receptor 2 0.0262 0.2408 0.1715
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.0698 1 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0262 0.2408 0.1715
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.0698 1 1
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.0698 1 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0262 0.2408 0.1715
Echinococcus granulosus glutamate receptor 2 0.0262 0.2408 0.1715
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.0698 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0262 0.2408 0.1715
Loa Loa (eye worm) hypothetical protein 0.0698 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0262 0.2408 0.1715

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.9 uM Inhibitory activity against Neuronal nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 9.9 uM Inhibitory activity against Neuronal nitric oxide synthase ChEMBL. 15357988
IC50 (binding) > 50 uM Inhibitory activity against Inducible nitric oxide synthase ChEMBL. 15357988
IC50 (binding) > 50 uM Inhibitory activity against Endothelial nitric oxide synthase ChEMBL. 15357988
IC50 (binding) > 50 uM Inhibitory activity against Inducible nitric oxide synthase ChEMBL. 15357988
IC50 (binding) > 50 uM Inhibitory activity against Endothelial nitric oxide synthase ChEMBL. 15357988
Ratio (binding) 0 uM Ratio between Endothelial nitric oxide synthase and Inducible nitric oxide synthase; Not determined ChEMBL. 15357988
Ratio (binding) 0 uM Ratio between Neuronal nitric oxide synthase and Inducible nitric oxide synthase; Not determined ChEMBL. 15357988

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.

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