TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.416 | Formula: C17H18N4OS
H donors: 1 H acceptors: 2 LogP: 2.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cn1)OCC1CNCCN1c1nc2c(s1)cccc2
InChi: 1S/C17H18N4OS/c1-2-6-16-15(5-1)20-17(23-16)21-9-8-19-10-13(21)12-22-14-4-3-7-18-11-14/h1-7,11,13,19H,8-10,12H2
InChiKey: YCCSQHDGXCCVDQ-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 protein alpha-7 subunit	Starlite/ChEMBL	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 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
Onchocerca volvulus		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 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
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
Schistosoma japonicum	ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	491 aa	36.0 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type des-2 homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	530 aa	29.6 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	513 aa	35.5 %
Echinococcus multilocularis	nAChR subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	488 aa	27.9 %
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 beta-1 chain precursor	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	484 aa	34.3 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	513 aa	35.5 %
Onchocerca volvulus		Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	482 aa	42.9 %
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	486 aa	32.9 %
Drosophila melanogaster	nicotinic Acetylcholine Receptor alpha2	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	508 aa	38.6 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	501 aa	36.5 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	510 aa	36.1 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	511 aa	36.0 %
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	486 aa	33.1 %
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	501 aa	32.1 %
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	507 aa	35.3 %
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 %
Onchocerca volvulus	39S ribosomal protein L13, mitochondrial homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	475 aa	36.8 %
Onchocerca volvulus		Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	496 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	552 aa	24.3 %
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	511 aa	27.2 %
Onchocerca volvulus	Putative zinc finger protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	515 aa	36.9 %
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	497 aa	35.0 %
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	527 aa	33.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0058	0.293	0.293
Onchocerca volvulus		0.0101	0.5832	1
Brugia malayi	Cation transporter family protein	0.0101	0.5832	0.5832
Echinococcus multilocularis	cathepsin L cysteine protease	0.003	0.1012	0.1012
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0058	0.293	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.003	0.1012	0.1012
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Onchocerca volvulus	Cathepsin L homolog	0.003	0.1012	0.1735
Loa Loa (eye worm)	hypothetical protein	0.0094	0.5358	0.5358
Giardia lamblia	Cathepsin B precursor	0.0058	0.293	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.003	0.1012	0.1012
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0162	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.003	0.1012	0.1012
Loa Loa (eye worm)	hypothetical protein	0.003	0.1012	0.1012
Echinococcus multilocularis	cysteine protease	0.003	0.1012	0.1012
Loa Loa (eye worm)	ctsf protein	0.003	0.1012	0.1012
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.003	0.1012	0.5
Loa Loa (eye worm)	cysteine protease	0.003	0.1012	0.1012
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.1012	0.1012
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0101	0.5832	0.5832
Loa Loa (eye worm)	hypothetical protein	0.003	0.1012	0.1012
Onchocerca volvulus		0.003	0.1012	0.1735
Entamoeba histolytica	cysteine protease, putative	0.003	0.1012	0.5
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Onchocerca volvulus		0.003	0.1012	0.1735
Loa Loa (eye worm)	hypothetical protein	0.003	0.1012	0.1012
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Plasmodium vivax	vivapain-2	0.003	0.1012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0162	1	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Echinococcus granulosus	cathepsin l1	0.003	0.1012	0.1012
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.003	0.1012	0.1012
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0058	0.293	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1012	0.1012
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0162	1	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Onchocerca volvulus		0.003	0.1012	0.1735
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0058	0.293	1
Echinococcus multilocularis	cathepsin b	0.0162	1	1
Onchocerca volvulus		0.003	0.1012	0.1735
Onchocerca volvulus		0.003	0.1012	0.1735
Onchocerca volvulus		0.0101	0.5832	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.003	0.1012	0.5
Echinococcus granulosus	cathepsin b	0.0162	1	1
Plasmodium vivax	vivapain-2	0.003	0.1012	0.5
Onchocerca volvulus	Cathepsin F homolog	0.003	0.1012	0.1735
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.1012	0.5
Echinococcus granulosus	cathepsin l1	0.003	0.1012	0.1012
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.1012	0.1012
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.1012	0.1012
Toxoplasma gondii	cathepsin B	0.0058	0.293	1
Giardia lamblia	Cathepsin B precursor	0.0058	0.293	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	1	1
Onchocerca volvulus	Cathepsin L homolog	0.003	0.1012	0.1735
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.1012	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.1012	0.5
Brugia malayi	Cathepsin L-like precursor	0.003	0.1012	0.1012
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.1012	0.1012
Giardia lamblia	Cathepsin B precursor	0.0058	0.293	0.5
Brugia malayi	cathepsin L-like precursor	0.003	0.1012	0.1012
Loa Loa (eye worm)	hypothetical protein	0.0101	0.5832	0.5832
Loa Loa (eye worm)	hypothetical protein	0.0101	0.5832	0.5832
Loa Loa (eye worm)	fibroinase	0.003	0.1012	0.1012
Onchocerca volvulus		0.003	0.1012	0.1735
Onchocerca volvulus		0.003	0.1012	0.1735
Loa Loa (eye worm)	cathepsin B	0.0058	0.293	0.293
Echinococcus multilocularis	cathepsin L cysteine protease	0.003	0.1012	0.1012
Brugia malayi	Papain family cysteine protease containing protein	0.003	0.1012	0.1012
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0058	0.293	0.2134
Echinococcus multilocularis	cysteine protease	0.003	0.1012	0.1012
Onchocerca volvulus		0.0101	0.5832	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.003	0.1012	0.1012
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0101	0.5832	0.5832
Echinococcus granulosus	cathepsin L cysteine proteinase	0.003	0.1012	0.1012
Onchocerca volvulus		0.003	0.1012	0.1735
Echinococcus granulosus	cathepsin b	0.0162	1	1
Echinococcus multilocularis	cathepsin b	0.0162	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.003	0.1012	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 490 nM	Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis	ChEMBL.	24814197

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: CHEMBL3262134

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1906146