Detailed information for compound 331304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 203.28 | Formula: C13H17NO
  • H donors: 1 H acceptors: 0 LogP: 1.94 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CC1CC2CNC1
  • InChi: 1S/C13H17NO/c1-15-12-2-3-13-10(6-12)4-9-5-11(13)8-14-7-9/h2-3,6,9,11,14H,4-5,7-8H2,1H3
  • InChiKey: IJGXBJUJDSODSN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 4 (neuronal) References
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 3 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 2 (neuronal) 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma mansoni nAChR subunit (ShAR1-alpha-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
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
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 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_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetylcholine receptor alpha subunit precursor, putative cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, beta 2 (neuronal) 502 aa 482 aa 32.4 %
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, alpha 3 (neuronal) 505 aa 486 aa 34.6 %
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, beta 4 (neuronal) 498 aa 508 aa 31.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0101 0.0108 0.1744
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0881 0.2487 0.2349
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0309 0.0743 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0269 0.062 1
Loa Loa (eye worm) ACC-1 protein 0.0098 0.0099 0.1597
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0183 0.036 0.5563
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0183 0.036 0.5563
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Schistosoma mansoni hypothetical protein 0.0251 0.0567 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Onchocerca volvulus 0.0101 0.0108 0.0175
Loa Loa (eye worm) LGC-31 protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0098 0.0099 0.1597
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Schistosoma mansoni hypothetical protein 0.0166 0.0307 0.4446
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0819 0.2298 0.4554
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.165 0.483 1
Mycobacterium ulcerans chorismate synthase 0.3347 1 1
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.0251 0.0567 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.036 0.5799
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0098 0.0099 0.1597
Loa Loa (eye worm) hypothetical protein 0.0183 0.036 0.5799
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Onchocerca volvulus 0.0183 0.036 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) hypothetical protein 0.0269 0.062 1
Loa Loa (eye worm) ACC-1 protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0269 0.062 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.032 0.0775 0.0606
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0113 0.0144 0.097
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0237 0.0524 0.8152
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0269 0.062 1
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.165 0.483 1
Onchocerca volvulus 0.0183 0.036 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0195 0.0396 0.5
Onchocerca volvulus 0.0183 0.036 0.5
Brugia malayi Uncharacterized hematopoietic stem/progenitor cells protein MDS029 0.0101 0.0108 0.0142
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Schistosoma mansoni hypothetical protein 0.0166 0.0307 0.4446
Plasmodium vivax chorismate synthase 0.3347 1 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0195 0.0396 0.022
Loa Loa (eye worm) hypothetical protein 0.0138 0.0222 0.358
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0098 0.0099 0.1597
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0195 0.0396 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Schistosoma mansoni 3-dehydroquinate synthase 0.0124 0.018 0.1726
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0881 0.2487 0.2349
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0269 0.062 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0195 0.0396 0.022
Loa Loa (eye worm) hypothetical protein 0.0244 0.0543 0.8765
Echinococcus multilocularis geminin 0.0166 0.0307 0.3996
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0098 0.0099 0.1597
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0269 0.062 0.8087
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.032 0.0775 0.1279
Echinococcus granulosus geminin 0.0166 0.0307 0.3996
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0098 0.0099 0.1597
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0269 0.062 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Plasmodium falciparum chorismate synthase 0.3347 1 0.5
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0237 0.0524 0.8152
Loa Loa (eye worm) hypothetical protein 0.0098 0.0099 0.1597
Brugia malayi Cation transporter family protein 0.0183 0.036 0.4044
Loa Loa (eye worm) hypothetical protein 0.0131 0.02 0.3222
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.032 0.0775 0.0606
Onchocerca volvulus Putative nachr subunit 0.0269 0.062 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0269 0.062 1
Toxoplasma gondii chorismate synthase, putative 0.3347 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0269 0.062 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 51 % Percent inhibition of 10 uM nicotine response in human Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 15908213
Inhibition (functional) = 51 % Percent inhibition of 10 uM nicotine response in human Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 15908213
Ki (binding) 0 nM Inhibition of [3H]-alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha1-beta1-delta-gamma of electroplax; (-)= Not determined ChEMBL. 15908213
Ki (binding) = 1.4 nM Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand ChEMBL. 15908213
Ki (binding) = 1.4 nM Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand ChEMBL. 15908213
Ki (binding) = 3.2 nM Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex ChEMBL. 15908213
Ki (binding) = 3.2 nM Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex ChEMBL. 15908213
Ki (binding) = 810 nM Inhibition of [3H]-epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells ChEMBL. 15908213
Ki (binding) = 810 nM Inhibition of [3H]-epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells ChEMBL. 15908213
Ki (binding) = 2400 nM Inhibition of [3H]-alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells ChEMBL. 15908213
Ki (binding) = 2400 nM Inhibition of [3H]-alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells ChEMBL. 15908213
Response (functional) = 30 % Percent response relative to 10 uM nicotine in human Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 15908213
Response (functional) = 30 % Percent response relative to 10 uM nicotine in human Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 15908213

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.