TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.361 | Formula: C18H20N2O6
H donors: 2 H acceptors: 4 LogP: -0.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C(#CCOC1=NOCC1)CN1CCc2c(C1)cccc2.OC(=O)C(=O)O
InChi: 1S/C16H18N2O2.C2H2O4/c1-2-6-15-13-18(10-7-14(15)5-1)9-3-4-11-19-16-8-12-20-17-16;3-1(4)2(5)6/h1-2,5-6H,7-13H2;(H,3,4)(H,5,6)
InChiKey: TVVQQPBVIWQWOL-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, muscarinic 2	Starlite/ChEMBL	References
Homo sapiens	cholinergic receptor, muscarinic 5	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
Echinococcus multilocularis	cyclin dependent kinase	0.0272	0.3347	1
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.0007	0.0011	0.5
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.0007	0.0011	0.0000070052
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0007	0.002	0.0058
Echinococcus granulosus	c src tyrosine kinase	0.0008	0.0033	0.0097
Loa Loa (eye worm)	TK protein kinase	0.003	0.03	0.0897
Entamoeba histolytica	hypothetical protein	0.0007	0.0011	0.0000070052
Schistosoma mansoni	hydrolase	0.0007	0.0011	0.0032
Schistosoma mansoni	tyrosine kinase	0.0008	0.0033	0.0097
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.0392	0.1171
Loa Loa (eye worm)	ab-hydrolase associated lipase region family protein	0.0007	0.0011	0.0032
Brugia malayi	cell division control protein 2 homolog	0.0272	0.3347	1
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.0007	0.0011	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0007	0.002	0.0058
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0037	0.0392	0.1171
Echinococcus multilocularis	tyrosine protein kinase HCK	0.003	0.03	0.0897
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0272	0.3347	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0037	0.0392	0.1171
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0272	0.3347	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0033	0.0347	0.1035
Mycobacterium ulcerans	haloalkane dehalogenase	0.0803	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0037	0.0392	0.1171
Entamoeba histolytica	protein kinase, putative	0.003	0.03	0.0867
Trypanosoma cruzi	cdc2-related kinase 1	0.0272	0.3347	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0037	0.0392	0.1171
Trichomonas vaginalis	CMGC family protein kinase	0.0272	0.3347	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0032	0.0334	0.0997
Brugia malayi	protein-tyrosine kinase	0.0033	0.0347	0.1035
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0033	0.0347	0.1035
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0033	0.0347	0.1035
Echinococcus granulosus	lysosomal acid lipase:cholesteryl ester	0.0007	0.0011	0.0032
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0032	0.0334	0.0997
Echinococcus granulosus	abhydrolase domain containing protein 3	0.0007	0.0011	0.0032
Giardia lamblia	Kinase, CMGC CDK	0.0272	0.3347	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0011	0.0032
Echinococcus granulosus	NCK adaptor protein	0.0007	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0011	0.0032
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.0392	0.1171
Trypanosoma brucei	cdc2-related kinase 1	0.0272	0.3347	1
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0272	0.3347	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0272	0.3347	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0272	0.3347	1
Schistosoma mansoni	tyrosine kinase	0.0037	0.0392	0.1171
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0008	0.0033	0.0097
Onchocerca volvulus	Lipase homolog	0.0007	0.0011	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0272	0.3347	1
Trichomonas vaginalis	CMGC family protein kinase	0.0272	0.3347	1
Echinococcus multilocularis	abhydrolase domain containing protein 16A	0.0007	0.0011	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0269	0.331	0.9891
Trypanosoma cruzi	cdc2-related kinase 3	0.0272	0.3347	1
Loa Loa (eye worm)	SRC-1	0.0037	0.0392	0.1171
Echinococcus granulosus	tyrosine protein kinase Blk	0.0033	0.0347	0.1035
Echinococcus granulosus	cyclin dependent kinase 1	0.0272	0.3347	1
Echinococcus multilocularis	abhydrolase domain containing protein 3	0.0007	0.0011	0.0032
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.0007	0.0011	0.5
Echinococcus granulosus	tyrosine kinase	0.0033	0.0347	0.1035
Echinococcus granulosus	tyrosine protein kinase Lyn	0.004	0.0428	0.128
Giardia lamblia	Kinase, CMGC CDK	0.0272	0.3347	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.0392	0.1171
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.0007	0.0011	0.0032
Echinococcus multilocularis	cyclin dependent kinase 1	0.0272	0.3347	1
Loa Loa (eye worm)	hydrolase	0.0007	0.0011	0.0032
Entamoeba histolytica	cell division protein kinase 2, putative	0.0272	0.3347	1
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.0007	0.0011	0.5
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0007	0.002	0.0058
Entamoeba histolytica	cell division protein kinase 2, putative	0.0272	0.3347	1
Echinococcus granulosus	cyclin dependent kinase 5	0.0272	0.3347	1
Trichomonas vaginalis	CMGC family protein kinase	0.0272	0.3347	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0033	0.0347	0.1035
Loa Loa (eye worm)	TK protein kinase	0.0033	0.0347	0.1035
Echinococcus multilocularis	abhydrolase domain containing 3	0.0007	0.0011	0.0032
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0007	0.002	0.0058
Plasmodium vivax	protein kinase Crk2	0.0272	0.3347	1
Onchocerca volvulus		0.0007	0.001	0.892
Schistosoma mansoni	serine/threonine protein kinase	0.0272	0.3347	1
Schistosoma mansoni	nck2/grb4	0.0007	0.002	0.0058
Trypanosoma brucei	cdc2-related kinase 3	0.0272	0.3347	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.002	0.0058
Echinococcus granulosus	abhydrolase domain containing protein	0.0007	0.0011	0.0032
Brugia malayi	Hypothetical 54.7 kDa protein F37A4.1 in chromosome III	0.0007	0.0011	0.0032
Brugia malayi	Protein kinase domain containing protein	0.0272	0.3347	1
Schistosoma mansoni	tyrosine kinase	0.0037	0.0392	0.1171
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0008	0.0033	0.0097
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.002	0.0058
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0037	0.0392	0.1171
Onchocerca volvulus	Lipase homolog	0.0007	0.0011	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0272	0.3347	1
Schistosoma mansoni	tyrosine kinase	0.0008	0.0033	0.0097
Brugia malayi	Alpha/beta hydrolase	0.0007	0.0011	0.0032
Brugia malayi	Sex muscle abnormal protein 5	0.0007	0.002	0.0058
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.0392	0.1171
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.002	0.0058
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0272	0.3347	1
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0007	0.0011	0.0032
Entamoeba histolytica	alpha/beta hydrolase fold protein, putative	0.0007	0.0011	0.0000070052
Loa Loa (eye worm)	hypothetical protein	0.0007	0.002	0.0058
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0037	0.0392	0.1171
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.002	0.0058
Echinococcus multilocularis	cyclin dependent kinase 5	0.0272	0.3347	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0007	0.002	0.0058
Schistosoma mansoni	adapter molecule crk	0.0007	0.002	0.0058
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.0007	0.0011	0.0032
Echinococcus multilocularis	c src tyrosine kinase	0.0008	0.0033	0.0097
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0037	0.0392	0.1171
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0037	0.0392	0.1171
Plasmodium falciparum	protein kinase 5	0.0272	0.3347	1
Loa Loa (eye worm)	abhydrolase domain-containing protein 2	0.0007	0.0011	0.0032
Brugia malayi	alpha/beta hydrolase	0.0007	0.0011	0.0032
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.0392	0.1171
Schistosoma mansoni	serine/threonine protein kinase	0.0272	0.3347	1
Mycobacterium leprae	Probable exported protease	0.0007	0.0011	0.5
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.0007	0.0011	0.5
Echinococcus multilocularis	cyclin dependent kinase 1	0.0272	0.3347	1
Mycobacterium leprae	Probable exported protease	0.0007	0.0011	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0007	0.002	0.0058
Echinococcus multilocularis	abhydrolase domain containing protein	0.0007	0.0011	0.0032
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0008	0.0033	0.0097
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0037	0.0392	0.1171
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0008	0.0033	0.0097
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0007	0.0011	0.0032
Echinococcus granulosus	tyrosine protein kinase HCK	0.003	0.03	0.0897
Echinococcus granulosus	abhydrolase domain containing protein 11	0.0007	0.0011	0.0032
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.0392	0.1171
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.0007	0.0011	0.0032
Brugia malayi	UPF0017 protein CG3488	0.0007	0.0011	0.0032
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0272	0.3347	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0037	0.0392	0.1171
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.0007	0.0011	0.0032
Echinococcus granulosus	cyclin dependent kinase	0.0272	0.3347	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0008	0.0033	0.0097
Brugia malayi	SRC-1	0.0037	0.0392	0.1171

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 10000 nM	Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells	ChEMBL.	17889543
Ki (binding)	> 10000 nM	Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells	ChEMBL.	17889543
Ki (binding)	> 10000 nM	Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells	ChEMBL.	17889543
Ki (binding)	> 10000 nM	Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells	ChEMBL.	17889543

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: CHEMBL239652

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 451597