Detailed information for compound 932084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.363 | Formula: C18H20N2O3
  • H donors: 0 H acceptors: 1 LogP: 2.67 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@@]2(CN1c1ccc3c(c1)c(C)co3)CN1CCC2CC1
  • InChi: 1S/C18H20N2O3/c1-12-9-22-16-3-2-14(8-15(12)16)20-11-18(23-17(20)21)10-19-6-4-13(18)5-7-19/h2-3,8-9,13H,4-7,10-11H2,1H3/t18-/m1/s1
  • InChiKey: QENBLMVKRYFDIR-GOSISDBHSA-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
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 References
Homo sapiens glutamate receptor, ionotropic, AMPA 1 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 References
Homo sapiens cholinergic receptor, muscarinic 2 References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3C, ionotropic References
Homo sapiens cholinergic receptor, muscarinic 1 References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled References
Homo sapiens cholinergic receptor, muscarinic 4 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3B References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic References
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2B References
Homo sapiens adrenoceptor alpha 2A References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2C Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3E, ionotropic References
Homo sapiens adrenoceptor alpha 1D References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 References
Homo sapiens adrenoceptor beta 2, surface References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled References
Homo sapiens cholinergic receptor, muscarinic 5 References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2A References
Homo sapiens glutamate receptor, ionotropic, AMPA 4 References
Homo sapiens adrenoceptor alpha 1B References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 3 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2B References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3B, ionotropic References
Homo sapiens glutamate receptor, ionotropic, AMPA 3 References
Homo sapiens glutamate receptor, ionotropic, AMPA 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative 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
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative 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
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
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
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
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 Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
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 a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 3 894 aa 804 aa 32.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic 404 aa 445 aa 22.0 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 2 883 aa 810 aa 34.0 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
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) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 1 906 aa 779 aa 33.5 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 4 902 aa 818 aa 33.4 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0569 0.5283 0.8453
Onchocerca volvulus 0.0195 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0407 0.2988 0.4781
Schistosoma mansoni glutamate receptor kainate 0.0275 0.112 0.1793
Echinococcus multilocularis acetylcholinesterase 0.0637 0.625 0.6918
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0408 0.3007 0.3317
Brugia malayi Serotonin receptor 0.0624 0.607 0.9711
Echinococcus multilocularis serotonin receptor 0.0216 0.0289 0.03
Loa Loa (eye worm) carboxylesterase 0.0637 0.625 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.0122 0.0194
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0637 0.625 1
Echinococcus granulosus acetylcholinesterase 0.0637 0.625 0.6243
Echinococcus granulosus carboxylesterase 5A 0.0637 0.625 0.6243
Echinococcus granulosus biogenic amine 5HT receptor 0.0216 0.0289 0.027
Schistosoma mansoni glutamate receptor kainate 0.0275 0.112 0.1793
Loa Loa (eye worm) hypothetical protein 0.0637 0.625 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.0289 0.0463
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0311 0.1641 0.18
Loa Loa (eye worm) hypothetical protein 0.0204 0.0122 0.0194
Loa Loa (eye worm) glutamate receptor 1 0.0479 0.4008 0.6413
Echinococcus granulosus glutamate receptor 4 0.0204 0.0122 0.0102
Schistosoma mansoni glutamate receptor AMPA 0.0275 0.112 0.1793
Brugia malayi Glutamate receptor 2 precursor 0.0479 0.4008 0.6413
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0516 0.4529 0.5007
Echinococcus multilocularis acetylcholinesterase 0.0637 0.625 0.6918
Echinococcus multilocularis glutamate receptor 2 0.0414 0.309 0.341
Schistosoma mansoni ATP-binding cassette transporter 0.0275 0.112 0.1793
Brugia malayi Carboxylesterase family protein 0.0637 0.625 1
Echinococcus granulosus glutamate receptor 2 0.0414 0.309 0.3077
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0311 0.1641 0.1624
Onchocerca volvulus 0.0195 0 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.9025 1
Echinococcus granulosus glutamate receptor 1 0.0204 0.0122 0.0102
Schistosoma mansoni biogenic amine (5HT) receptor 0.0216 0.0289 0.0463
Echinococcus multilocularis glutamate receptor 2 0.0516 0.4529 0.5007
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0311 0.1641 0.18
Echinococcus multilocularis glutamate receptor 4 0.0204 0.0122 0.0113
Echinococcus granulosus acetylcholinesterase 0.0637 0.625 0.6243
Loa Loa (eye worm) acetylcholinesterase 1 0.0637 0.625 1
Brugia malayi Glutamate receptor 1 precursor 0.0479 0.4008 0.6413
Echinococcus multilocularis serotonin receptor 0.0216 0.0289 0.03
Echinococcus granulosus glutamate receptor subunit protein glur 0.0306 0.156 0.1543
Schistosoma mansoni glutamate receptor AMPA 0.0275 0.112 0.1793
Brugia malayi Carboxylesterase family protein 0.0637 0.625 1
Loa Loa (eye worm) hypothetical protein 0.0569 0.5283 0.8453
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0311 0.1641 0.1624
Loa Loa (eye worm) hypothetical protein 0.0204 0.0122 0.0194
Loa Loa (eye worm) hypothetical protein 0.0216 0.0289 0.0463
Onchocerca volvulus 0.0195 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0408 0.3007 0.4811
Loa Loa (eye worm) glutamate receptor 2 0.0275 0.112 0.1793
Loa Loa (eye worm) hypothetical protein 0.0637 0.625 1
Echinococcus granulosus glutamate receptor 2 0.0516 0.4529 0.4518
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0311 0.1641 0.1624
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0311 0.1641 0.18
Schistosoma mansoni glutamate receptor kainate 0.0275 0.112 0.1793
Echinococcus multilocularis carboxylesterase 5A 0.0637 0.625 0.6918
Echinococcus granulosus glutamate NMDA receptor subunit 0.0408 0.3007 0.2993
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0306 0.156 0.171
Schistosoma mansoni amine GPCR 0.0469 0.3868 0.6189
Echinococcus multilocularis glutamate receptor 2 0.0479 0.4008 0.4429
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0516 0.4529 0.4518

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Inhibition of CYP1A2 ChEMBL. 16821797
Activity (functional) Activity at alpha7 nAChR assessed as stimulation of relative inward current in cultured hippocampal neurons relative to choline ChEMBL. 16821797
Activity (functional) Antagonist activity against 5HT3 receptor assessed as inhibition of 5HT-induced contraction of guinea pig ileum ChEMBL. 16821797
Activity (ADMET) Inhibition of CYP2C19 ChEMBL. 16821797
Activity (ADMET) Inhibition of CYP2C9 ChEMBL. 16821797
Activity (ADMET) Inhibition of CYP3A4 ChEMBL. 16821797
IC50 (binding) = 10 nmol/L Binding affinity to 5HT3 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to NMDA receptor glycine site ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to NMDA receptor PCP site ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to AMPA receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to histamine H3 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to histamine H1 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to D4 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to D3 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to D2 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to D1 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to adrenergic beta receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to adrenergic alpha2 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to adrenergic alpha1 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to 5HT2 receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to 5HT1A receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Binding affinity to muscarinic receptor ChEMBL. 16821797
IC50 (binding) > 10000 nmol/L Inhibition of [3H]Cytisine binding to alpha4beta2 nACh receptor in rat cerebral cortex membrane ChEMBL. 16821797
IC50 (ADMET) > 30 umol/L Inhibition of CYP2D6 ChEMBL. 16821797
Ki (binding) = 3 nmol/L Displacement of [125I]alpha-BTX from alpha7 nAChR in rat hippocampus membrane ChEMBL. 16821797

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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