Detailed information for compound 113680

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.407 | Formula: C19H25NO2
  • H donors: 0 H acceptors: 1 LogP: 3.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1cccc(c1)C1(CCCCC1)N1CCC=CC1
  • InChi: 1S/C19H25NO2/c1-16(21)22-18-10-8-9-17(15-18)19(11-4-2-5-12-19)20-13-6-3-7-14-20/h3,6,8-10,15H,2,4-5,7,11-14H2,1H3
  • InChiKey: QBNUMLXMFVITCN-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
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290

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
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.0658 0.0658
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0221 0.1121 0.1121
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0161 0.0658 0.0658
Schistosoma mansoni serine/threonine protein kinase 0.0221 0.1121 0.1121
Echinococcus granulosus Rac GTPase activating protein 1 0.0156 0.0621 0.0621
Schistosoma mansoni protein kinase C mu 0.0156 0.0621 0.0621
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0161 0.0658 0.0658
Schistosoma mansoni unc-13 (munc13) 0.0187 0.0858 0.0858
Schistosoma mansoni serine/threonine protein kinase 0.0407 0.2564 0.2564
Brugia malayi Hr1 repeat family protein 0.0221 0.1121 0.0648
Onchocerca volvulus 0.0187 0.0858 1
Schistosoma mansoni serine/threonine protein kinase 0.0221 0.1121 0.1121
Echinococcus granulosus Diacylglycerol kinase theta 0.0156 0.0621 0.0621
Brugia malayi Protein kinase domain containing protein 0.0161 0.0658 0.0048
Loa Loa (eye worm) hypothetical protein 0.0312 0.183 0.1625
Schistosoma mansoni serine/threonine protein kinase 0.1368 1 1
Brugia malayi Protein kinase domain containing protein 0.0221 0.1121 0.0648
Onchocerca volvulus 0.0156 0.0624 0.0108
Schistosoma mansoni serine/threonine protein kinase 0.0221 0.1121 0.1121
Brugia malayi Protein kinase c protein 2 0.1153 0.8331 1
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Schistosoma mansoni diacylglycerol kinase theta 0.0156 0.0621 0.0621
Echinococcus multilocularis serine:threonine protein kinase 38 0.0221 0.1121 0.1121
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0221 0.1121 0.1121
Echinococcus granulosus myotubularin protein 13 0.0156 0.0621 0.0621
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0221 0.1121 0.1121
Schistosoma mansoni unc-13 (munc13) 0.0187 0.0858 0.0858
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0221 0.1121 0.0672
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Echinococcus granulosus protein kinase c epsilon type 0.0407 0.2564 0.2564
Echinococcus multilocularis protein kinase c eta type 0.0156 0.0621 0.0621
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0187 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0156 0.0624 0.0003
Loa Loa (eye worm) AGC/AKT protein kinase 0.0221 0.1121 0.0672
Echinococcus multilocularis serine:threonine protein kinase N2 0.0221 0.1121 0.1121
Echinococcus multilocularis protein kinase c epsilon type 0.0407 0.2564 0.2564
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0156 0.0621 0.0621
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0221 0.1121 0.0672
Echinococcus multilocularis RNA directed DNA polymerase 0.0961 0.6851 0.6851
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Schistosoma mansoni serine/threonine protein kinase 0.0221 0.1121 0.1121
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1368 1 1
Echinococcus granulosus NDR protein kinase 0.0221 0.1121 0.1121
Echinococcus granulosus RNA directed DNA polymerase 0.0961 0.6851 0.6851
Echinococcus granulosus protein kinase c iota type 0.0376 0.2327 0.2327
Schistosoma mansoni vav2 0.0156 0.0621 0.0621
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0407 0.2564 0.2612
Toxoplasma gondii AGC kinase 0.0221 0.1121 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0997 0.7125 0.8746
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0221 0.1121 0.1121
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0187 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0187 0.0858 0.0318
Echinococcus multilocularis Rac GTPase activating protein 1 0.0156 0.0621 0.0621
Schistosoma mansoni rac gtpase activating protein 0.0156 0.0621 0.0621
Echinococcus multilocularis unc 13 (munc13) 0.0187 0.0858 0.0858
Echinococcus granulosus protein kinase c eta type 0.0156 0.0621 0.0621
Echinococcus multilocularis protein kinase c iota type 0.0376 0.2327 0.2327
Entamoeba histolytica protein kinase, putative 0.0221 0.1121 1
Echinococcus granulosus N chimaerin 0.0156 0.0621 0.0621
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0161 0.0658 0.0049
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0624 0.0003
Brugia malayi Protein kinase domain containing protein 0.0221 0.1121 0.0648
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.0658 0.0658
Schistosoma mansoni atypical protein kinase C 0.0376 0.2327 0.2327
Schistosoma mansoni protein kinase C mu 0.0161 0.0658 0.0658
Echinococcus multilocularis myotubularin protein 13 0.0156 0.0621 0.0621
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Schistosoma mansoni serine/threonine kinase 0.0221 0.1121 0.1121
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0961 0.6851 0.6851
Brugia malayi protein kinase C3,putative 0.0161 0.0658 0.0048
Loa Loa (eye worm) hypothetical protein 0.0377 0.2329 0.2297
Entamoeba histolytica protein kinase, putative 0.0221 0.1121 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0161 0.0658 0.0048
Schistosoma mansoni hypothetical protein 0.0156 0.0621 0.0621
Echinococcus granulosus serine:threonine protein kinase N2 0.0221 0.1121 0.1121
Echinococcus multilocularis N chimaerin 0.0156 0.0621 0.0621
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0221 0.1121 0.1121
Echinococcus multilocularis raf serine:threonine protein kinase 0.0156 0.0621 0.0621
Entamoeba histolytica protein kinase, putative 0.0221 0.1121 1
Loa Loa (eye worm) hypothetical protein 0.1117 0.8057 1
Brugia malayi C1-like domain containing protein 0.0161 0.0658 0.0048
Loa Loa (eye worm) AGC/PKN protein kinase 0.0221 0.1121 0.0672
Brugia malayi Protein kinase domain containing protein 0.0221 0.1121 0.0648
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0156 0.0621 0.0621
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0156 0.0621 0.0621
Schistosoma mansoni diacylglycerol kinase theta 0.0156 0.0621 0.0621
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0156 0.0621 0.0621
Loa Loa (eye worm) AGC/NDR protein kinase 0.0221 0.1121 0.0672
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0161 0.0658 0.0049
Echinococcus multilocularis Diacylglycerol kinase theta 0.0156 0.0621 0.0621
Echinococcus granulosus protein kinase C gamma type 0.1213 0.8794 0.8794
Echinococcus multilocularis serine:threonine protein kinase N2 0.0221 0.1121 0.1121
Brugia malayi p70 ribosomal S6 kinase beta 0.0221 0.1121 0.0648
Entamoeba histolytica protein kinase, putative 0.0221 0.1121 1
Echinococcus granulosus unc 13 munc13 0.0187 0.0858 0.0858
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Loa Loa (eye worm) hypothetical protein 0.0961 0.6851 0.8378
Schistosoma mansoni serine/threonine protein kinase 0.1368 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0624 0.0003
Schistosoma mansoni serine/threonine protein kinase 0.0156 0.0621 0.0621
Echinococcus multilocularis serine threonine protein kinase 0.1213 0.8794 0.8794
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0221 0.1121 0.1121
Schistosoma mansoni protein kinase C 0.0187 0.0858 0.0858
Trichomonas vaginalis AGC family protein kinase 0.0221 0.1121 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0221 0.1121 0.5
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0221 0.1121 0.0672
Echinococcus granulosus raf serine:threonine protein kinase 0.0156 0.0621 0.0621
Brugia malayi protein kinase C II. 0.0407 0.2564 0.252
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0221 0.1121 0.0672

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 0 mg kg-1 Protection against Hypobaric-Ischemic Neuronal Degeneration at the dose of 2 mg/Kg; Toxic to all animals ChEMBL. 2374147
Dose (functional) = 0 mg kg-1 Protection against Hypobaric-Ischemic Neuronal Degeneration at the dose of 1 mg/Kg;Toxic, No protection in survivors ChEMBL. 2374147
Ki (binding) = 6 nM Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum. ChEMBL. 2374147
Ki (binding) = 6 nM Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum. ChEMBL. 2374147

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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