Detailed information for compound 1138102

Basic information

Technical information
  • TDR Targets ID: 1138102
  • Name: 3-[(3E)-3-(2,3-dihydro-1,4-benzodioxin-7-ylme thylidene)-5,6-dihydro-4H-pyridin-2-yl]pyridi ne
  • MW: 306.358 | Formula: C19H18N2O2
  • H donors: 0 H acceptors: 1 LogP: 2.74 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cn1)C1=NCCC/C/1=C\c1ccc2c(c1)OCCO2
  • InChi: 1S/C19H18N2O2/c1-4-16(13-20-7-1)19-15(3-2-8-21-19)11-14-5-6-17-18(12-14)23-10-9-22-17/h1,4-7,11-13H,2-3,8-10H2/b15-11+
  • InChiKey: WSEVASQSSFMRBE-RVDMUPIBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3E)-3-(2,3-dihydro-1,4-benzodioxin-7-ylmethylene)-5,6-dihydro-4H-pyridin-2-yl]pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glycine receptor subunit beta 0.0038 0.014 0.014
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Onchocerca volvulus 0.0038 0.014 0.1688
Brugia malayi hypothetical protein 0.0028 0.0064 0.0064
Brugia malayi hypothetical protein 0.004 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Brugia malayi Dihydrofolate reductase 0.1259 1 1
Schistosoma mansoni hypothetical protein 0.004 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0038 0.014 0.014
Echinococcus granulosus dihydrofolate reductase 0.1259 1 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0038 0.014 0.014
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0123 0.083 0.083
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0038 0.014 0.014
Loa Loa (eye worm) ACC-1 protein 0.0038 0.014 0.014
Onchocerca volvulus 0.0123 0.083 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0482 0.3722 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0038 0.014 0.014
Echinococcus granulosus glycine receptor subunit alpha 1 0.0038 0.014 0.014
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0038 0.014 0.014
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0064 0.0155
Entamoeba histolytica hypothetical protein 0.004 0.0161 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0038 0.014 0.014
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0038 0.014 0.014
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0038 0.014 0.014
Loa Loa (eye worm) LGC-31 protein 0.0038 0.014 0.014
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0123 0.083 0.083
Onchocerca volvulus Putative nachr subunit 0.0038 0.014 0.1688
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Echinococcus granulosus glycine receptor subunit alpha 1 0.0038 0.014 0.014
Brugia malayi Cation transporter family protein 0.0038 0.014 0.014
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0064 0.0155
Brugia malayi Cation transporter family protein 0.0123 0.083 0.083
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0482 0.3722 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0123 0.083 0.083
Loa Loa (eye worm) dihydrofolate reductase 0.1259 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0064 0.0155
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Echinococcus multilocularis glycine receptor subunit beta 0.0038 0.014 0.014
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0038 0.014 0.014
Schistosoma mansoni dihydrofolate reductase 0.1259 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0482 0.3722 1
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0123 0.083 0.083
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0006 0.0006
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0038 0.014 0.014
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.069 0.069
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0038 0.014 0.014
Echinococcus granulosus nAChR subunit 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0006 0.0006
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1259 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0038 0.014 0.014
Loa Loa (eye worm) ACC-1 protein 0.0038 0.014 0.014
Chlamydia trachomatis dihydrofolate reductase 0.1259 1 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0038 0.014 0.014
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0006 0.5
Onchocerca volvulus 0.0123 0.083 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0038 0.014 0.014
Onchocerca volvulus 0.0038 0.014 0.1688
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0038 0.014 0.014
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0038 0.014 0.014
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0006 0.037
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0038 0.014 0.014
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0482 0.3722 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Schistosoma mansoni ap endonuclease 0.0021 0.0006 0.0006
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0038 0.014 0.014
Echinococcus granulosus glycine receptor subunit alpha 1 0.0038 0.014 0.014
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0038 0.014 0.014
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0038 0.014 0.014
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1259 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0482 0.3722 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0038 0.014 0.014
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0038 0.014 0.014
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0038 0.014 0.014
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0064 0.0155
Onchocerca volvulus 0.0038 0.014 0.1688
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0006 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0038 0.014 0.014
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0064 0.0155
Entamoeba histolytica hypothetical protein 0.004 0.0161 1
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Entamoeba histolytica hypothetical protein 0.004 0.0161 1
Echinococcus multilocularis dihydrofolate reductase 0.1259 1 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0038 0.014 0.014
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1259 1 1
Leishmania major hypothetical protein, conserved 0.0028 0.0064 0.0155
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0038 0.014 0.014
Brugia malayi excitatory GABA receptor EXP-1A 0.0038 0.014 0.014
Echinococcus multilocularis glycine receptor subunit beta 0.0038 0.014 0.014
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0038 0.014 0.014
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0064 0.0155
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0038 0.014 0.014
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0038 0.014 0.014
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0006 0.0006
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0161 0.0161
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0038 0.014 0.014
Onchocerca volvulus 0.0123 0.083 1
Schistosoma mansoni nAChR subunit 0.0038 0.014 0.014
Schistosoma mansoni ap endonuclease 0.0021 0.0006 0.0006
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0482 0.3722 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0038 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0038 0.014 0.014
Brugia malayi Cation transporter family protein 0.0038 0.014 0.014
Echinococcus granulosus glycine receptor subunit beta 0.0038 0.014 0.014
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0038 0.014 0.014
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0006 0.5
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0038 0.014 0.014
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0038 0.014 0.014
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0038 0.014 0.014
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0038 0.014 0.014
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0038 0.014 0.014
Echinococcus multilocularis nAChR subunit 0.0038 0.014 0.014
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0064 0.0155
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0038 0.014 0.014
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0038 0.014 0.014
Entamoeba histolytica hypothetical protein 0.004 0.0161 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0038 0.014 0.014
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0006 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0038 0.014 0.014

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 uM Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs ChEMBL. 20236734
Ki (binding) = 0.52 uM Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs ChEMBL. 20236734
pKi (binding) = 0.284 uM Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs ChEMBL. 20236734
pKi (binding) = 0.699 uM Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs ChEMBL. 20236734

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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