Detailed information for compound 1512626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.382 | Formula: C19H22FNO
  • H donors: 1 H acceptors: 0 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(F)ccc1c1cccc(c1)CNC1CCCC1
  • InChi: 1S/C19H22FNO/c1-22-19-12-16(20)9-10-18(19)15-6-4-5-14(11-15)13-21-17-7-2-3-8-17/h4-6,9-12,17,21H,2-3,7-8,13H2,1H3
  • InChiKey: KSYYFCDUINESKT-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858

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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.1607 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.5044 0.5044
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0105 0.0105
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.5044 0.5044
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.5044 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4576 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.5696 0.5696
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0105 0.0105
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.3037 0.3037
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0105 0.0105
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.1607 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.1607 0.5
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0105 0.0105
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0105 0.0105
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0105 0.0105
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.5044 1
Chlamydia trachomatis glutamine binding protein 0.0023 0.1607 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.4106 0.8141
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0105 0.0105
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.3037 0.3037
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.5696 0.5696
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4576 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0105 0.0105
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0105 0.0105
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.1607 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.3037 0.3037
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0105 0.0105
Echinococcus granulosus glutamate receptor 2 0.0014 0.0105 0.0105
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.1607 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity at NR2A transfected in oocytes upto 90 uM ChEMBL. 21524576
IC50 (binding) = 2.15 uM Inhibition of human ERG expressed in CHOK1 cells electrophysiology study ChEMBL. 21524576
Ki (binding) = 48 nM Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane ChEMBL. 21524576

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.