Detailed information for compound 1791579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 217.654 | Formula: C11H8ClN3
  • H donors: 0 H acceptors: 2 LogP: 2.64 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cn(nc1C)c1cccc(c1)Cl
  • InChi: 1S/C11H8ClN3/c1-8-9(6-13)7-15(14-8)11-4-2-3-10(12)5-11/h2-5,7H,1H3
  • InChiKey: XXKCXCMXIDUNCT-UHFFFAOYSA-N  

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
Echinococcus granulosus protein kinase shaggy 0.0195 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0157 0.542 1
Echinococcus multilocularis protein kinase shaggy 0.0195 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Mycobacterium tuberculosis Probable oxidoreductase 0.0157 0.542 0.5
Echinococcus granulosus aldo keto reductase 0.0157 0.542 0.542
Echinococcus multilocularis aldo keto reductase 0.0157 0.542 0.542
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Entamoeba histolytica protein kinase domain containing protein 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Entamoeba histolytica protein kinase domain containing protein 0.0195 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Mycobacterium ulcerans oxidoreductase 0.0157 0.542 0.5
Echinococcus granulosus aldo keto reductase 0.0157 0.542 0.542
Giardia lamblia Kinase, CMGC GSK 0.0195 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Onchocerca volvulus 0.0195 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Plasmodium falciparum glycogen synthase kinase 3 0.0195 1 0.5
Echinococcus granulosus aldo keto reductase 0.0157 0.542 0.542
Trichomonas vaginalis CMGC family protein kinase 0.0195 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Echinococcus granulosus hypothetical protein 0.0157 0.542 0.542
Echinococcus multilocularis aldo keto reductase 0.0157 0.542 0.542
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Entamoeba histolytica protein kinase, putative 0.0195 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Echinococcus multilocularis aldo keto reductase 0.0157 0.542 0.542
Trichomonas vaginalis CMGC family protein kinase 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0195 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.542 0.542
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.542 0.542
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0195 1 1
Giardia lamblia Kinase, CMGC GSK 0.0195 1 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0195 1 1
Trypanosoma brucei protein kinase, putative 0.0195 1 1
Echinococcus multilocularis aldo keto reductase 0.0157 0.542 0.542

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 404.25 uM Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay ChEMBL. 24125880
IC50 (functional) = 147 uM Antipromastigote activity against Leishmania braziliensis MCAN/BR/98/R619 after 24 hrs by MTT assay ChEMBL. 24125880

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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