TDR Targets

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

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	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 %

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

ChEMBL: CHEMBL187992
PubChem: 9815622

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.

Detailed information for compound 331304