TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.35 | Formula: C17H18N4O2
H donors: 1 H acceptors: 2 LogP: 2.23 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cn1)OCC1CNCCN1c1nc2c(o1)cccc2
InChi: 1S/C17H18N4O2/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: OIZPYIZBDYGMNM-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
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	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
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
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
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 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	482 aa	42.9 %
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	484 aa	34.3 %
Onchocerca volvulus		Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	552 aa	24.3 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	511 aa	36.0 %
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 %
Drosophila melanogaster	nicotinic Acetylcholine Receptor alpha2	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	508 aa	38.6 %
Onchocerca volvulus	39S ribosomal protein L13, mitochondrial homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	475 aa	36.8 %
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	519 aa	25.6 %
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	497 aa	35.0 %
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	486 aa	33.1 %
Schistosoma mansoni	nAChR subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	543 aa	27.8 %
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	501 aa	32.1 %
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	acetylcholine receptor protein, alpha-like chain, putative	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	527 aa	33.6 %
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	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	513 aa	35.5 %
Onchocerca volvulus	Putative zinc finger protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	515 aa	36.9 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	501 aa	36.5 %
Onchocerca volvulus		Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	496 aa	35.5 %
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	507 aa	35.3 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	513 aa	35.5 %
Loa Loa (eye worm)	hypothetical protein	Neuronal acetylcholine receptor protein alpha-7 subunit	502 aa	491 aa	36.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cation transporter family protein	0.0101	0.532	0.532
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Giardia lamblia	Cathepsin B precursor	0.0066	0.3093	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.2468	0.2468
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0057	0.2468	0.2468
Brugia malayi	cathepsin L-like precursor	0.0057	0.2468	0.2468
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0172	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.2468	0.2468
Loa Loa (eye worm)	fibroinase	0.0057	0.2468	0.2468
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0172	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0066	0.3093	1
Echinococcus granulosus	cathepsin b	0.0172	1	1
Echinococcus granulosus	cathepsin b	0.0172	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0172	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Echinococcus multilocularis	cathepsin b	0.0172	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	1	1
Echinococcus multilocularis	cysteine protease	0.0057	0.2468	0.2468
Brugia malayi	Papain family cysteine protease containing protein	0.0057	0.2468	0.2468
Onchocerca volvulus		0.0057	0.2468	0.464
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Loa Loa (eye worm)	cathepsin B	0.0066	0.3093	0.3093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0172	1	1
Giardia lamblia	Cathepsin B precursor	0.0066	0.3093	1
Onchocerca volvulus	Cathepsin L homolog	0.0057	0.2468	0.464
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Onchocerca volvulus		0.0057	0.2468	0.464
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0057	0.2468	0.7981
Onchocerca volvulus		0.0101	0.532	1
Loa Loa (eye worm)	ctsf protein	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Echinococcus multilocularis	cathepsin L cysteine protease	0.0057	0.2468	0.2468
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0057	0.2468	1
Onchocerca volvulus		0.0057	0.2468	0.464
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4866	0.4866
Plasmodium vivax	vivapain-2	0.0057	0.2468	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0066	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.2468	0.2468
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0066	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2468	0.2468
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.2468	0.2468
Trypanosoma cruzi	cruzipain precursor, putative	0.0057	0.2468	0.2468
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0172	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0057	0.2468	0.7981
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0066	0.3093	0.3093
Onchocerca volvulus		0.0057	0.2468	0.464
Echinococcus granulosus	cathepsin l1	0.0057	0.2468	0.2468
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Loa Loa (eye worm)	hypothetical protein	0.0101	0.532	0.532
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.2468	0.2468
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Giardia lamblia	Cathepsin B precursor	0.0066	0.3093	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.2468	0.2468
Plasmodium vivax	vivapain-2	0.0057	0.2468	1
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.2468	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Onchocerca volvulus		0.0057	0.2468	0.464
Onchocerca volvulus		0.0057	0.2468	0.464
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Echinococcus multilocularis	cathepsin L cysteine protease	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0101	0.532	0.532
Onchocerca volvulus		0.0057	0.2468	0.464
Echinococcus multilocularis	cysteine protease	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Onchocerca volvulus	Cathepsin F homolog	0.0057	0.2468	0.464
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0057	0.2468	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0057	0.2468	0.2468
Trypanosoma cruzi	cysteine peptidase, putative	0.0057	0.2468	0.2468
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.2468	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0066	0.3093	0.3093
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0057	0.2468	0.2468
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Loa Loa (eye worm)	hypothetical protein	0.0101	0.532	0.532
Onchocerca volvulus		0.0101	0.532	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Onchocerca volvulus	Cathepsin L homolog	0.0057	0.2468	0.464
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Toxoplasma gondii	cathepsin CPL	0.0057	0.2468	0.7981
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0057	0.2468	0.2468
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0101	0.532	0.532
Toxoplasma gondii	cathepsin B	0.0066	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Onchocerca volvulus		0.0101	0.532	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0057	0.2468	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Loa Loa (eye worm)	cysteine protease	0.0057	0.2468	0.2468
Onchocerca volvulus		0.0057	0.2468	0.464
Echinococcus multilocularis	cathepsin b	0.0172	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0057	0.2468	0.2468
Entamoeba histolytica	cysteine protease, putative	0.0057	0.2468	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0057	0.2468	0.7981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.2468	0.7981
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2468	0.2468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0057	0.2468	0.7981
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Brugia malayi	Cathepsin L-like precursor	0.0057	0.2468	0.2468
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.2468	1
Echinococcus granulosus	cathepsin l1	0.0057	0.2468	0.2468
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2468	0.2468

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 106 nM	Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis	ChEMBL.	24814197
Inhibition (binding)	= -2 %	Inhibition of alpha1beta1gammadelta nAChR (unknown origin) at 10 uM	ChEMBL.	24814197
Inhibition (ADMET)	= 17 %	Inhibition of CYP3A4 (unknown origin) at 10 uM	ChEMBL.	24814197
Inhibition (ADMET)	= 20 %	Inhibition of CYP2C9 (unknown origin) at 10 uM	ChEMBL.	24814197
Inhibition (binding)	= 22 %	Inhibition of human ERG at 1 uM by whole-cell voltage clamp assay	ChEMBL.	24814197
Inhibition (ADMET)	= 24 %	Inhibition of CYP2C19 (unknown origin) at 10 uM	ChEMBL.	24814197
Inhibition (ADMET)	= 36 %	Inhibition of CYP1A2 (unknown origin) at 10 uM	ChEMBL.	24814197
Inhibition (ADMET)	= 87 %	Inhibition of CYP2D6 (unknown origin) at 10 uM	ChEMBL.	24814197
Inhibition (binding)	= 89 %	Inhibition of human alpha4beta2 nAChR expressed in Xenopus oocytes at 10 uM by voltage clamp method	ChEMBL.	24814197
Inhibition (binding)	= 95 %	Inhibition of 5-HT3 receptor (unknown origin) at 10 uM	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: CHEMBL3262125

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 1906137