Detailed information for compound 1825199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.382 | Formula: C17H23N3O5
  • H donors: 3 H acceptors: 5 LogP: -2.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cccc1C(=O)N1C[C@@H]2CNC[C@H](C1)C2.OC(=O)/C=C/C(=O)O
  • InChi: 1S/C13H19N3O.C4H4O4/c1-15-4-2-3-12(15)13(17)16-8-10-5-11(9-16)7-14-6-10;5-3(6)1-2-4(7)8/h2-4,10-11,14H,5-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+;
  • InChiKey: DGTAOCZYMIUADL-BBDFNTHUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 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 serine threonine protein kinase nrc 0.0312 0.6477 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0308 0.64 0.988
Trypanosoma cruzi Protein kinase B 0.0312 0.6477 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0312 0.6477 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0469 1 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0161 0.3094 0.3094
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0161 0.3094 0.4777
Trichomonas vaginalis AGC family protein kinase 0.0161 0.3094 0.0111
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0161 0.3094 0.3094
Entamoeba histolytica protein kinase 2, putative 0.0312 0.6477 0.4899
Echinococcus granulosus Protein kinase C brain isozyme 0.0161 0.3094 0.4777
Schistosoma mansoni serine/threonine-protein kinase 0.0312 0.6477 1
Giardia lamblia Kinase, AGC PKA 0.0312 0.6477 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0312 0.6477 1
Echinococcus multilocularis protein kinase c iota type 0.0161 0.3094 0.4777
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) AGC/NDR protein kinase 0.0161 0.3094 0.3094
Brugia malayi Protein kinase domain containing protein 0.0469 1 1
Onchocerca volvulus 0.0023 0 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0312 0.6477 1
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Schistosoma mansoni atypical protein kinase C 0.0161 0.3094 0.4777
Entamoeba histolytica protein kinase, putative 0.0469 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0312 0.6477 0.5
Onchocerca volvulus Putative nachr subunit 0.0023 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0161 0.3094 0.4777
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0312 0.6477 0.5
Echinococcus granulosus protein kinase c iota type 0.0161 0.3094 0.4777
Echinococcus multilocularis Glutaredoxin protein 5 0.0308 0.64 0.988
Loa Loa (eye worm) hypothetical protein 0.0161 0.3094 0.3094
Echinococcus granulosus NDR protein kinase 0.0161 0.3094 0.4777
Onchocerca volvulus 0.0023 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Entamoeba histolytica protein kinase, putative 0.0469 1 1
Onchocerca volvulus 0.0023 0 0.5
Echinococcus granulosus nervana 2 0.0308 0.64 0.988
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0161 0.3094 0.3094
Echinococcus multilocularis serine:threonine protein kinase N2 0.0161 0.3094 0.4777
Echinococcus multilocularis serine:threonine protein kinase N2 0.0161 0.3094 0.4777
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0161 0.3094 0.4777
Loa Loa (eye worm) AGC/AKT protein kinase 0.0469 1 1
Echinococcus granulosus serine/threonine protein kinase 0.0312 0.6477 1
Onchocerca volvulus 0.0023 0 0.5
Echinococcus multilocularis serine threonine protein kinase 0.0161 0.3094 0.4777
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0312 0.6477 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Echinococcus granulosus serine:threonine protein kinase N2 0.0161 0.3094 0.4777
Loa Loa (eye worm) AGC/PKN protein kinase 0.0161 0.3094 0.3094
Onchocerca volvulus 0.0023 0 0.5
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0161 0.3094 0.4777
Toxoplasma gondii AGC kinase 0.0469 1 0.5
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0312 0.6477 0.5
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.0308 0.64 0.988
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0161 0.3094 0.4777
Brugia malayi Protein kinase domain containing protein 0.0161 0.3094 0.3094
Echinococcus multilocularis nervana 2 0.0308 0.64 0.988
Schistosoma mansoni serine/threonine kinase 0.0161 0.3094 0.4777
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0312 0.6477 1
Brugia malayi protein kinase C II. 0.0161 0.3094 0.3094
Echinococcus granulosus nervana 2 0.0308 0.64 0.988
Brugia malayi Protein kinase domain containing protein 0.0161 0.3094 0.3094
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Trichomonas vaginalis AGC family protein kinase 0.0161 0.3094 0.0111
Entamoeba histolytica protein kinase, putative 0.0469 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0312 0.6477 0.4899
Brugia malayi Hr1 repeat family protein 0.0161 0.3094 0.3094
Trichomonas vaginalis AGC family protein kinase 0.0161 0.3094 0.0111
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.3094 0.4777
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0161 0.3094 0.4777
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0161 0.3094 0.3094
Entamoeba histolytica PH domain containing protein kinase, putative 0.0312 0.6477 0.4899
Trypanosoma brucei rac serine-threonine kinase, putative 0.0469 1 0.5
Echinococcus multilocularis serine:threonine protein kinase 38 0.0161 0.3094 0.4777
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0161 0.3094 0.4777
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0161 0.3094 0.4777
Trichomonas vaginalis AGC family protein kinase 0.0161 0.3094 0.0111
Echinococcus granulosus protein kinase c epsilon type 0.0161 0.3094 0.4777
Echinococcus multilocularis nervana 2 0.0308 0.64 0.988
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0308 0.64 0.988
Trichomonas vaginalis AGC family protein kinase 0.0469 1 1
Echinococcus granulosus protein kinase C gamma type 0.0161 0.3094 0.4777

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H]methyllycaconitine from alpha7 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis ChEMBL. 24156938
Ki (binding) = 661.6 nM Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis ChEMBL. 24156938

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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