Detailed information for compound 225538

Basic information

Technical information
  • TDR Targets ID: 225538
  • Name: N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3- a][1,4]benzodiazepin-1-yl)methoxy]-N-ethyleth anamine
  • MW: 395.885 | Formula: C21H22ClN5O
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl)CC
  • InChi: 1S/C21H22ClN5O/c1-3-26(4-2)28-14-20-25-24-19-13-23-21(15-8-6-5-7-9-15)17-12-16(22)10-11-18(17)27(19)20/h5-12H,3-4,13-14H2,1-2H3
  • InChiKey: CCWROGHSNWICQM-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]-N-ethyl-ethanamine
  • (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy-diethyl-amine
  • N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,5-a][1,4]benzodiazepin-1-yl)methoxy]-N-ethylethanamine
  • N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,5-a][1,4]benzodiazepin-1-yl)methoxy]-N-ethyl-ethanamine
  • (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,5-a][1,4]benzodiazepin-1-yl)methoxy-diethyl-amine

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
Entamoeba histolytica protein kinase, putative 0.0145 0.6296 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0186 1 1
Echinococcus multilocularis hormone sensitive lipase 0.0186 1 1
Brugia malayi Ribonuclease 2-5A family protein 0.0145 0.6296 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0 0.5
Entamoeba histolytica protein kinase, putative 0.0145 0.6296 0.5
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0074 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0186 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0186 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.2 mg kg-1 Tested for potentiation of gamma-butyrolactone induced sleep (gamma-B) in mice ChEMBL. 6103958
ED50 (functional) = 0.2 mg kg-1 Tested for potentiation of gamma-butyrolactone induced sleep (gamma-B) in mice ChEMBL. 6103958
ED50 (functional) = 0.5 mg kg-1 Tested for antagonism of nicotine-induced death (D) in mice ChEMBL. 6103958
ED50 (functional) = 0.5 mg kg-1 Tested for antagonism of nicotine-induced death (D) in mice ChEMBL. 6103958
ED50 (functional) = 0.56 mg kg-1 Tested for antagonism of nicotine-induced tonic extensor convulsions (TE) in mice ChEMBL. 6103958
ED50 (functional) = 0.56 mg kg-1 Tested for antagonism of nicotine-induced tonic extensor convulsions (TE) in mice ChEMBL. 6103958
ED50 (functional) = 1.1 mg kg-1 Tested for antagonism of bicuculline-induced tonic-extensor convulsions (B) in mice ChEMBL. 6103958
ED50 (functional) = 1.1 mg kg-1 Tested for antagonism of pentylenetetrazole-induced clonic convulsions (P) in mice ChEMBL. 6103958
ED50 (functional) = 1.1 mg kg-1 Tested for antagonism of bicuculline-induced tonic-extensor convulsions (B) in mice ChEMBL. 6103958
ED50 (functional) = 1.1 mg kg-1 Tested for antagonism of pentylenetetrazole-induced clonic convulsions (P) in mice ChEMBL. 6103958
ED50 (functional) = 5.3 mg kg-1 Tested for antagonism of oxotremorine hypothermia (OX) in mice ChEMBL. 6103958
ED50 (functional) = 5.3 mg kg-1 Tested for antagonism of oxotremorine hypothermia (OX) in mice ChEMBL. 6103958
ED50 (functional) = 6.3 mg kg-1 Prolongation of hypoxic survival time (HS) in mice ChEMBL. 6103958
ED50 (functional) = 6.3 mg kg-1 Prolongation of hypoxic survival time (HS) in mice ChEMBL. 6103958
ED50 (functional) > 50 mg kg-1 Tested for stereotyped gnawing and licking behavior of mice pretreated with apomorphine (AG) ChEMBL. 6103958
ED50 (functional) > 50 mg kg-1 Tested for potentiation of yohimbine toxicity in aggregated mice(Y) ChEMBL. 6103958
ED50 (functional) > 50 mg kg-1 Tested for stereotyped gnawing and licking behavior of mice pretreated with apomorphine (AG) ChEMBL. 6103958
ED50 (functional) > 50 mg kg-1 Tested for potentiation of yohimbine toxicity in aggregated mice(Y) ChEMBL. 6103958

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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