TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 290.359 | Formula: C19H18N2O
H donors: 1 H acceptors: 1 LogP: 3.3 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)Cc1nc2c(o1)cc1c(c2)C2CNCC1C2
InChi: 1S/C19H18N2O/c1-2-4-12(5-3-1)6-19-21-17-8-15-13-7-14(11-20-10-13)16(15)9-18(17)22-19/h1-5,8-9,13-14,20H,6-7,10-11H2
InChiKey: GJGPBQPYTQJXLG-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 4 (neuronal)	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
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	Get druggable targets OG5_128160	All targets in OG5_128160
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	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 granulosus	nicotinic acetylcholine receptor a11 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
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	Get druggable targets OG5_128160	All targets in OG5_128160
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	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
Loa Loa (eye worm)	hypothetical protein	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Putative nachr subunit	0.0123	0.0473	0.0056
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0129	0.0521	0.2283
Toxoplasma gondii	Amylo-alpha-1,6-glucosidase	0.0129	0.0521	0.4826
Loa Loa (eye worm)	alpha-L-fucosidase	0.0778	0.5911	0.6342
Trypanosoma cruzi	hypothetical protein, conserved	0.017	0.0861	0.9106
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.017	0.0861	1
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.127	1	1
Giardia lamblia	4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase	0.0129	0.0521	1
Brugia malayi	dihydrofolate reductase family protein	0.0467	0.3327	0.3347
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0178	0.0932	1
Schistosoma mansoni	alpha-glucosidase	0.1107	0.8644	1
Schistosoma mansoni	alpha glucosidase	0.017	0.0861	0.085
Trichomonas vaginalis	alpha-glucosidase, putative	0.0119	0.0439	0.1924
Leishmania major	glycosyl hydrolase-like protein	0.0119	0.0439	0.3794
Trichomonas vaginalis	alpha-glucosidase, putative	0.017	0.0861	0.3771
Brugia malayi	Glycosyl hydrolases family 31 protein	0.1158	0.9066	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0178	0.0932	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1158	0.9066	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.017	0.0861	0.0489
Trichomonas vaginalis	alpha-glucosidase, putative	0.0119	0.0439	0.1924
Echinococcus granulosus	dihydrofolate reductase	0.0467	0.3327	0.3321
Trichomonas vaginalis	maltase-glucoamylase, putative	0.017	0.0861	0.3771
Schistosoma mansoni	hypothetical protein	0.0166	0.0827	0.081
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.017	0.0861	0.3771
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0778	0.5911	0.6328
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0467	0.3327	1
Schistosoma mansoni	hypothetical protein	0.0093	0.0224	0.0101
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0119	0.0439	0.1924
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0119	0.0439	0.4167
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.017	0.0861	0.9106
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0473	0.0038
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1158	0.9066	1
Chlamydia trachomatis	dihydrofolate reductase	0.0467	0.3327	0.5
Trypanosoma brucei	glucosidase, putative	0.017	0.0861	0.9106
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0119	0.0439	0.3794
Loa Loa (eye worm)	dihydrofolate reductase	0.0467	0.3327	0.3347
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0341	0.2284	1
Trypanosoma cruzi	hypothetical protein, conserved	0.017	0.0861	0.9106
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0129	0.0521	0.2283
Trichomonas vaginalis	alpha-glucosidase, putative	0.0119	0.0439	0.1924
Echinococcus multilocularis	glycogen debranching enzyme	0.0129	0.0521	0.0057
Mycobacterium ulcerans	alpha-L-fucosidase	0.0778	0.5911	0.5853
Trichomonas vaginalis	alpha-glucosidase, putative	0.0119	0.0439	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0521	0.0095
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.017	0.0861	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0119	0.0439	0.1924
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0178	0.0932	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.017	0.0861	0.0489
Trichomonas vaginalis	alpha-glucosidase, putative	0.0119	0.0439	0.1924
Trichomonas vaginalis	sucrase-isomaltase, putative	0.017	0.0861	0.3771
Brugia malayi	Dihydrofolate reductase	0.0467	0.3327	0.3347
Schistosoma mansoni	alpha-glucosidase	0.1107	0.8644	1
Echinococcus granulosus	glycogen debranching enzyme	0.0129	0.0521	0.0057
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.017	0.0861	0.3771
Leishmania major	alpha glucosidase II subunit, putative	0.017	0.0861	0.9106
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0778	0.5911	0.6328
Trichomonas vaginalis	alpha-glucosidase, putative	0.017	0.0861	0.3771
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0123	0.0473	0.0038
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0129	0.0521	0.0095
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.1158	0.9066	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.017	0.0861	0.0452
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0178	0.0932	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0178	0.0932	1
Brugia malayi	Alpha-L-fucosidase family protein	0.0778	0.5911	0.6342
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0083	0.0138	0.0605
Schistosoma mansoni	alpha-l-fucosidase	0.0778	0.5911	0.6787
Schistosoma mansoni	dihydrofolate reductase	0.0467	0.3327	0.3749
Onchocerca volvulus		0.0834	0.6373	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0119	0.0439	0.1924
Trichomonas vaginalis	alpha-glucosidase, putative	0.017	0.0861	0.3771
Echinococcus granulosus	lysosomal alpha glucosidase	0.1158	0.9066	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.017	0.0861	0.3771
Trichomonas vaginalis	alpha-glucosidase, putative	0.017	0.0861	0.3771
Treponema pallidum	NAD synthetase	0.0083	0.0138	0.5
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0119	0.0439	0.3794
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0119	0.0439	0.3794
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0123	0.0473	0.0038
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0129	0.0521	0.53
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0341	0.2284	1
Echinococcus multilocularis	dihydrofolate reductase	0.0467	0.3327	0.3321
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0467	0.3327	0.3233
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0467	0.3327	0.3233
Echinococcus granulosus	neutral alpha glucosidase AB	0.017	0.0861	0.0452
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0178	0.0932	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Efficacy (functional)	0 %	Efficacy against human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM relative to 10 uM nicotine; - = not determined	ChEMBL.	16171993
Inhibition (functional)	0 %	Percent inhibition against 10 uM nicotine binding to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM; - = not determined	ChEMBL.	16171993
Ki (binding)	= 34 nM	Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]-nicotine	ChEMBL.	16171993
Ki (binding)	= 34 nM	Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]-nicotine	ChEMBL.	16171993
Ki (binding)	= 100 nM	Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine	ChEMBL.	16171993
Ki (binding)	= 100 nM	Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine	ChEMBL.	16171993

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

PubChem: 9904090

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 342851