TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 210.274 | Formula: C14H14N2
H donors: 1 H acceptors: 1 LogP: 1.68 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: N1CC2CC(C1)c1c2cc2c(c1)ccnc2
InChi: 1S/C14H14N2/c1-2-15-6-10-5-14-12-3-11(7-16-8-12)13(14)4-9(1)10/h1-2,4-6,11-12,16H,3,7-8H2
InChiKey: BLDJOJAEPAFBIC-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
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	Protein ultraspiracle homolog	0.0084	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0084	1	1
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0036	0.2254	0.5
Schistosoma mansoni	nuclear hormone receptor	0.004	0.277	0.277
Schistosoma mansoni	nuclear hormone receptor	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Loa Loa (eye worm)	nuclear hormone receptor	0.004	0.277	0.277
Echinococcus granulosus	FTZ F1 alpha	0.0084	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.0044	0.3544	0.3544
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0084	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0084	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0084	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0036	0.2254	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0044	0.3544	0.3544
Brugia malayi	nuclear receptor NHR-88	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0084	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.3544	0.3544
Schistosoma mansoni	RAR-like nuclear receptor	0.0084	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0084	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0084	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0084	1	1
Brugia malayi	Nuclear hormone receptor E75	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0084	1	1
Brugia malayi	conserved hypotetical protein	0.004	0.277	0.277
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0084	1	1
Brugia malayi	nuclear receptor NHR-88	0.0084	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.004	0.277	0.277
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.004	0.277	0.277
Brugia malayi	nuclear receptor RXR	0.0044	0.3544	0.3544
Loa Loa (eye worm)	hypothetical protein	0.0044	0.3544	0.3544
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0084	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.004	0.277	0.277
Onchocerca volvulus	Bile acid receptor homolog	0.0084	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0084	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0084	1	1
Onchocerca volvulus		0.004	0.277	0.277
Brugia malayi	nuclear hormone receptor family member nhr-6	0.004	0.277	0.277
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.004	0.277	0.277
Onchocerca volvulus		0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.3544	0.3544
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.004	0.277	0.277
Schistosoma mansoni	coup transcription factor	0.0084	1	1
Brugia malayi	hypothetical protein	0.0044	0.3544	0.3544
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Echinococcus multilocularis	FTZ F1 alpha	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0084	1	1
Brugia malayi	ecdysone receptor	0.004	0.277	0.277
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.004	0.277	0.277
Echinococcus granulosus	Nuclear hormone receptor HR96	0.004	0.277	0.277
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.0044	0.3544	0.3544
Echinococcus multilocularis	nuclear receptor nhr 48	0.004	0.277	0.277
Schistosoma mansoni	nuclear receptor nhr-48	0.004	0.277	0.277
Brugia malayi	steroid hormone receptor	0.0084	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0044	0.3544	0.3544
Loa Loa (eye worm)	DR-78	0.004	0.277	0.277
Brugia malayi	hypothetical protein	0.004	0.277	0.277
Onchocerca volvulus		0.004	0.277	0.277
Chlamydia trachomatis	glutamine binding protein	0.0036	0.2254	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0084	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.004	0.277	0.277
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0044	0.3544	0.3544
Echinococcus granulosus	ecdysone induced protein 78C	0.0084	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0084	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0036	0.2254	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0084	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0084	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0044	0.3544	0.3544
Echinococcus multilocularis	nmda type glutamate receptor	0.0051	0.4571	0.4571
Echinococcus granulosus	nuclear receptor nhr 48	0.004	0.277	0.277
Brugia malayi	nuclear hormone receptor	0.0084	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0084	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0084	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0084	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0084	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0084	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0084	1	1
Brugia malayi	nuclear receptor RXR	0.004	0.277	0.277
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0084	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.004	0.277	0.277
Brugia malayi	Nuclear hormone receptor-like 1	0.0044	0.3544	0.3544
Schistosoma mansoni	nuclear hormone receptor	0.004	0.277	0.277
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0044	0.3544	0.3544
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0044	0.3544	0.3544
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.004	0.277	0.277
Brugia malayi	nuclear receptor NHR-67	0.004	0.277	0.277
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0036	0.2254	0.5
Schistosoma mansoni	zinc finger protein	0.004	0.277	0.277
Brugia malayi	orphan nuclear receptor NR2E1	0.004	0.277	0.277
Schistosoma mansoni	nuclear receptor	0.004	0.277	0.277
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0036	0.2254	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Loa Loa (eye worm)	nuclear receptor NHR-67	0.004	0.277	0.277
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0084	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0084	1	1
Echinococcus granulosus	nmda type glutamate receptor	0.0051	0.4571	0.4571
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0051	0.4571	0.4571
Brugia malayi	hypothetical protein	0.0044	0.3544	0.3544
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.004	0.277	0.277
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0084	1	1
Schistosoma mansoni	nuclear receptor	0.004	0.277	0.277
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0084	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Brugia malayi	nuclear hormone receptor	0.004	0.277	0.277
Echinococcus granulosus	thyroid hormone receptor alpha	0.004	0.277	0.277
Brugia malayi	hypothetical protein	0.004	0.277	0.277
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.004	0.277	0.277
Brugia malayi	tailless protein	0.004	0.277	0.277
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0084	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0084	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.004	0.277	0.277
Brugia malayi	Nuclear hormone receptor E75	0.004	0.277	0.277
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.277	0.277
Brugia malayi	Nuclear hormone receptor-like 1	0.0084	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0084	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Efficacy (functional)	= 11 %	Efficacy against human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM relative to 10 uM nicotine	ChEMBL.	16171993
Efficacy (functional)	= 11 %	Efficacy against human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM relative to 10 uM nicotine	ChEMBL.	16171993
Inhibition (functional)	= 48 %	Percent inhibition against 10 uM nicotine binding to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM	ChEMBL.	16171993
Inhibition (functional)	= 48 %	Percent inhibition against 10 uM nicotine binding to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM	ChEMBL.	16171993
Ki (binding)	= 2.3 nM	Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine	ChEMBL.	16171993
Ki (binding)	= 2.3 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

No external resources registered 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.

Detailed information for compound 344887