Detailed information for compound 1597569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.387 | Formula: C20H21NO
  • H donors: 0 H acceptors: 0 LogP: 4.14 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc2c(c1)c1ccc(cc1C2)O[C@H]1CN2CCC1CC2
  • InChi: 1S/C20H21NO/c1-2-4-18-15(3-1)11-16-12-17(5-6-19(16)18)22-20-13-21-9-7-14(20)8-10-21/h1-6,12,14,20H,7-11,13H2/t20-/m0/s1
  • InChiKey: SOKGHXXDSJBCIY-FQEVSTJZSA-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 protein alpha-7 subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Onchocerca volvulus 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 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
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus 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
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
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
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 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 %
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 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
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 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetylcholinesterase 0.0147 0.1611 0.1611
Brugia malayi Carboxylesterase family protein 0.0147 0.1611 0.1611
Brugia malayi Carboxylesterase family protein 0.0869 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0869 1 1
Echinococcus granulosus neuroligin 0.0147 0.1611 0.1611
Brugia malayi Carboxylesterase family protein 0.0147 0.1611 0.1611
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0081 0.0081
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0101 0.1074 0.1074
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0081 0.0081
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0081 0.0081
Echinococcus granulosus BC026374 protein S09 family 0.0147 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0081 0.0081
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Onchocerca volvulus 0.0147 0.1611 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0147 0.1611 0.1611
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.0081 0.0081
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0081 0.0081
Brugia malayi Cation transporter family protein 0.0101 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0869 1 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0081 0.0081
Mycobacterium ulcerans carboxylesterase, LipT 0.0147 0.1611 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0081 0.0081
Loa Loa (eye worm) carboxylesterase 0.0147 0.1611 0.1611
Loa Loa (eye worm) acetylcholinesterase 1 0.0869 1 1
Loa Loa (eye worm) carboxylesterase 0.0147 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0081 0.0081
Echinococcus granulosus acetylcholinesterase 0.0869 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0081 0.0081
Schistosoma mansoni gliotactin 0.0147 0.1611 0.1611
Onchocerca volvulus 0.0101 0.1074 0.6662
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0081 0.0081
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0081 0.0081
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0081 0.0081
Entamoeba histolytica hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0081 0.0081
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0081 0.0081
Brugia malayi hypothetical protein 0.0147 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Schistosoma mansoni neuroligin 3 (S09 family) 0.0147 0.1611 0.1611
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0081 0.0081
Brugia malayi Cation transporter family protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0081 0.0081
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0081 0.0081
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0081 0.0081
Brugia malayi Cation transporter family protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) carboxylesterase 0.0869 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Schistosoma mansoni BC026374 protein (S09 family) 0.0147 0.1611 0.1611
Mycobacterium tuberculosis Carboxylesterase LipT 0.0147 0.1611 0.5
Onchocerca volvulus 0.0015 0.0081 0.0501
Onchocerca volvulus Putative nachr subunit 0.0015 0.0081 0.0501
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0081 0.0081
Echinococcus granulosus para nitrobenzyl esterase 0.0147 0.1611 0.1611
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0081 0.0081
Trichomonas vaginalis spcc417.12 protein, putative 0.0147 0.1611 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0081 0.0081
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0081 0.0081
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0081 0.0081
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0094 0.0993 0.0993
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0147 0.1611 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0147 0.1611 0.1611
Brugia malayi Carboxylesterase family protein 0.0147 0.1611 0.1611
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0081 0.0081
Echinococcus multilocularis para nitrobenzyl esterase 0.0147 0.1611 0.1611
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0081 0.0081
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0081 0.0081
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0147 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Onchocerca volvulus 0.0147 0.1611 1
Onchocerca volvulus 0.0101 0.1074 0.6662
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0081 0.0081
Echinococcus granulosus acetylcholinesterase 0.0869 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0869 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 0.1074 0.1074
Echinococcus multilocularis acetylcholinesterase 0.0869 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0147 0.1611 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0081 0.0081
Brugia malayi Carboxylesterase family protein 0.0147 0.1611 0.1611
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0081 0.0081
Echinococcus multilocularis BC026374 protein (S09 family) 0.0147 0.1611 0.1611
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0081 0.0081
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0147 0.1611 0.1611
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0081 0.0081
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0081 0.0081
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0081 0.0081
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0081 0.0081
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0081 0.0081
Echinococcus multilocularis nAChR subunit 0.0015 0.0081 0.0081
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0081 0.0081
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0081 0.0081
Echinococcus multilocularis neuroligin 0.0147 0.1611 0.1611
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0081 0.0081
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0081 0.0081
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0081 0.0081
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0147 0.1611 0.1611
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Onchocerca volvulus 0.0101 0.1074 0.6662
Loa Loa (eye worm) hypothetical protein 0.0101 0.1074 0.1074
Schistosoma mansoni nAChR subunit 0.0015 0.0081 0.0081
Onchocerca volvulus 0.0015 0.0081 0.0501
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0081 0.0081
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0081 0.0081
Onchocerca volvulus 0.0147 0.1611 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0081 0.0081
Onchocerca volvulus 0.0147 0.1611 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0081
Echinococcus multilocularis carboxylesterase 5A 0.0869 1 1
Echinococcus multilocularis acetylcholinesterase 0.0869 1 1
Onchocerca volvulus 0.0147 0.1611 1
Onchocerca volvulus 0.0015 0.0081 0.0501
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0081 0.0081
Echinococcus granulosus carboxylesterase 5A 0.0869 1 1
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0147 0.1611 0.1611
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0147 0.1611 0.5
Echinococcus granulosus nAChR subunit 0.0015 0.0081 0.0081

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 110 nM Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain ChEMBL. 22281189

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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