TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 170.209 | Formula: C8H14N2O2
H donors: 1 H acceptors: 0 LogP: 0.39 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COC1=NO[C@@H](C1)[C@@H]1CCCN1
InChi: 1S/C8H14N2O2/c1-11-8-5-7(12-10-8)6-3-2-4-9-6/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChiKey: IWHMHIGCZDANJP-BQBZGAKWSA-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 protein alpha-7 subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Brugia malayi	Cation transporter family 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
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
Loa Loa (eye worm)	hypothetical protein	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
Onchocerca volvulus		Get druggable targets OG5_130932	All targets in OG5_130932
Onchocerca volvulus		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
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
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	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 protein, alpha-like chain, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	527 aa	33.6 %
Echinococcus multilocularis	nAChR subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	488 aa	27.9 %
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 %
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 %
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	501 aa	32.1 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	513 aa	35.5 %
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	484 aa	34.3 %
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	Neurotransmitter-gated ion-channel transmembrane region family protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	519 aa	25.6 %
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	507 aa	35.3 %
Loa Loa (eye worm)	hypothetical protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	491 aa	36.0 %
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	486 aa	33.1 %
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	497 aa	35.0 %
Drosophila melanogaster	nicotinic Acetylcholine Receptor alpha2	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	508 aa	38.6 %
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	486 aa	32.9 %
Onchocerca volvulus		Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	552 aa	24.3 %
Onchocerca volvulus		Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	482 aa	42.9 %
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	511 aa	27.2 %
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	485 aa	32.6 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	511 aa	36.0 %
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 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	510 aa	36.1 %
Onchocerca volvulus	Putative zinc finger protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	515 aa	36.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein, conserved	0.0068	0.616	0.5
Echinococcus granulosus	hydroxyacylglutathione hydrolase	0.0068	0.616	1
Schistosoma mansoni	hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II)	0.0068	0.616	0.616
Trichomonas vaginalis	beta lactamase domain, putative	0.0068	0.616	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.616	0.5
Trypanosoma brucei	glyoxalase II	0.0068	0.616	0.5
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.0068	0.616	1
Mycobacterium ulcerans	hydrolase	0.0068	0.616	0.5
Trypanosoma cruzi	glyoxalase II	0.0068	0.616	0.5
Onchocerca volvulus	Putative hydrolase PNKD	0.0068	0.616	0.616
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0101	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0068	0.616	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0068	0.616	0.5
Echinococcus multilocularis	zinc phosphodiesterase	0.0068	0.616	1
Trichomonas vaginalis	beta lactamase domain, putative	0.0068	0.616	0.5
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0068	0.616	0.5
Loa Loa (eye worm)	hypothetical protein	0.0094	0.9187	0.9187
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.0068	0.616	0.5
Echinococcus granulosus	zinc phosphodiesterase	0.0068	0.616	1
Leishmania major	metallo-beta-lactamase family protein-like protein	0.0068	0.616	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.616	0.616
Trichomonas vaginalis	A-type flavoprotein	0.0068	0.616	0.5
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.0068	0.616	0.5
Mycobacterium tuberculosis	Conserved protein	0.0068	0.616	0.5
Trypanosoma cruzi	glyoxalase II	0.0068	0.616	0.5
Trypanosoma brucei	hydroxyacylglutathione hydrolase, putative	0.0068	0.616	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0068	0.616	0.5
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0068	0.616	0.5
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0068	0.616	0.5
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.0068	0.616	0.5
Leishmania major	cleavage and polyadenylation specificity factor, putative	0.0068	0.616	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0068	0.616	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0068	0.616	0.5
Schistosoma mansoni	zinc phosphodiesterase	0.0068	0.616	0.616
Brugia malayi	Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site.	0.0068	0.616	0.616
Mycobacterium ulcerans	hypothetical protein	0.0068	0.616	0.5
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.0068	0.616	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.616	0.616
Chlamydia trachomatis	ribonuclease Z	0.0068	0.616	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.616	0.5
Plasmodium vivax	hydroxyacyl glutathione hydrolase, putative	0.0068	0.616	0.5
Mycobacterium ulcerans	glyoxalase II, GloB	0.0068	0.616	0.5
Plasmodium vivax	unspecified product	0.0068	0.616	0.5
Schistosoma mansoni	zinc phosphodiesterase	0.0068	0.616	0.616
Wolbachia endosymbiont of Brugia malayi	metallo-beta-lactamase superfamily hydrolase	0.0068	0.616	0.5
Onchocerca volvulus		0.0101	1	1
Leishmania major	metallo-beta-lactamase family-like protein	0.0068	0.616	0.5
Trichomonas vaginalis	apoptosis inducing factor, putative	0.0068	0.616	0.5
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.0068	0.616	0.5
Onchocerca volvulus		0.0101	1	1
Loa Loa (eye worm)	metallo-beta-lactamase superfamily protein	0.0068	0.616	0.616
Entamoeba histolytica	alkyl sulfatase, putative	0.0068	0.616	0.5
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.0068	0.616	0.5
Onchocerca volvulus	Hydroxyacylglutathione hydrolase, mitochondrial homolog	0.0068	0.616	0.616
Treponema pallidum	ribonuclease Z	0.0068	0.616	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0068	0.616	0.5
Trypanosoma brucei	cleavage and polyadenylation specificity factor subunit, putative	0.0068	0.616	0.5
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0068	0.616	0.5
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.0068	0.616	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0101	1	1
Schistosoma mansoni	hypothetical protein	0.0068	0.616	0.616
Mycobacterium ulcerans	hydrolase	0.0068	0.616	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.616	0.616
Loa Loa (eye worm)	hypothetical protein	0.0101	1	1
Mycobacterium ulcerans	hypothetical protein	0.0068	0.616	0.5
Brugia malayi	metallo-beta-lactamase superfamily protein	0.0068	0.616	0.616
Giardia lamblia	Metallo-beta-lactamase superfamily protein	0.0068	0.616	0.5
Leishmania major	hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative	0.0068	0.616	0.5
Mycobacterium leprae	Beta-lactamase-like protein	0.0068	0.616	0.5
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.0068	0.616	1
Schistosoma mansoni	hypothetical protein	0.0068	0.616	0.616
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.0068	0.616	0.5
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase	0.0068	0.616	0.616
Mycobacterium tuberculosis	Possible hydrolase	0.0068	0.616	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0068	0.616	0.5
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.0068	0.616	0.5
Onchocerca volvulus		0.0068	0.616	0.616
Brugia malayi	hypothetical protein	0.0068	0.616	0.616
Toxoplasma gondii	hydroxyacylglutathione hydrolase	0.0068	0.616	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0068	0.616	0.5
Mycobacterium leprae	POSSIBLE HYDROLASE	0.0068	0.616	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.616	0.616
Leishmania major	hypothetical protein, conserved	0.0068	0.616	0.5
Brugia malayi	metallo-beta-lactamase superfamily protein	0.0068	0.616	0.616
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.616	0.5
Echinococcus multilocularis	hydroxyacylglutathione hydrolase	0.0068	0.616	1
Mycobacterium tuberculosis	Conserved protein	0.0068	0.616	0.5
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.0068	0.616	1
Plasmodium falciparum	cytosolic glyoxalase II	0.0068	0.616	0.5
Mycobacterium ulcerans	hypothetical protein	0.0068	0.616	0.5
Toxoplasma gondii	metallo-beta-lactamase domain-containing protein	0.0068	0.616	0.5
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.0068	0.616	0.5
Mycobacterium tuberculosis	Beta lactamase like protein	0.0068	0.616	0.5
Brugia malayi	ethe1-prov protein	0.0068	0.616	0.616
Entamoeba histolytica	alkyl sulfatase, putative	0.0068	0.616	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.616	0.5
Mycobacterium ulcerans	hydrolase	0.0068	0.616	0.5
Mycobacterium tuberculosis	Possible hydrolase	0.0068	0.616	0.5
Mycobacterium ulcerans	Zn-dependent glyoxylase	0.0068	0.616	0.5
Mycobacterium tuberculosis	Conserved protein	0.0068	0.616	0.5
Onchocerca volvulus		0.0101	1	1
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase cytoplasmic	0.0068	0.616	0.616
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.0068	0.616	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.616	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.616	0.5
Onchocerca volvulus		0.0068	0.616	0.616
Trypanosoma cruzi	glyoxalase II	0.0068	0.616	0.5
Schistosoma mansoni	hypothetical protein	0.0068	0.616	0.616
Mycobacterium leprae	conserved hypothetical protein	0.0068	0.616	0.5
Echinococcus multilocularis	ETHE1 protein	0.0068	0.616	1
Mycobacterium ulcerans	beta lactamase-like protein	0.0068	0.616	0.5
Echinococcus granulosus	ETHE1 protein	0.0068	0.616	1
Mycobacterium ulcerans	hypothetical protein	0.0068	0.616	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0068	0.616	0.5
Trypanosoma brucei	metallo-beta-lactamase-like protein, putative	0.0068	0.616	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0068	0.616	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	< 50 %	Displacement of [3H]quinuclidinyl benzylate from human muscarinic M1 receptor expressed in CHO cells at 10 uM	ChEMBL.	20932609
Activity (binding)	< 50 %	Displacement of [3H]quinuclidinyl benzylate from human muscarinic M2 receptor expressed in CHO cells at 10 uM	ChEMBL.	20932609
Activity (binding)	< 50 %	Displacement of [3H]quinuclidinyl benzylate from human muscarinic M3 receptor expressed in CHO cells at 10 uM	ChEMBL.	20932609
Activity (binding)	< 50 %	Displacement of [3H]quinuclidinyl benzylate from human muscarinic M4 receptor expressed in CHO cells at 10 uM	ChEMBL.	20932609
Activity (binding)	< 50 %	Displacement of [3H]quinuclidinyl benzylate from human muscarinic M5 receptor expressed in CHO cells at 10 uM	ChEMBL.	20932609
Ki (binding)	= 11.3 uM	Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting	ChEMBL.	20932609
Ki (binding)	= 50 uM	Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting	ChEMBL.	20932609

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: CHEMBL1630293

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 1464844