TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.359 | Formula: C19H19NO3
H donors: 0 H acceptors: 1 LogP: 2.99 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cccc(c1)c1ccoc1C1=CN2CCC1CC2
InChi: 1S/C19H19NO3/c1-22-19(21)15-4-2-3-14(11-15)16-7-10-23-18(16)17-12-20-8-5-13(17)6-9-20/h2-4,7,10-13H,5-6,8-9H2,1H3
InChiKey: ZZCCWXNFFGHRJX-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 4	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
Brugia malayi	nuclear hormone receptor	0.0021	0.0119	0.0388
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0119	0.0388
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0303	0.0574
Echinococcus multilocularis	transcription factor btf3	0.0036	0.0303	0.0303
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0119	0.0388
Brugia malayi	photoreceptor-specific nuclear receptor	0.0264	0.3069	1
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0108	0.0351
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0119	0.0388
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0064	0.0064
Treponema pallidum	fructose-bisphosphate aldolase	0.0301	0.3519	0.5
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0064	0.115
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0119	0.0119
Brugia malayi	MH2 domain containing protein	0.0123	0.1358	0.4426
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0108	0.2766
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0108	0.2766
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0119	0.0119
Echinococcus granulosus	dna polymerase kappa	0.002	0.0108	0.0543
Schistosoma mansoni	caspase-7 (C14 family)	0.0032	0.0253	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0051	0.049	0.1595
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0064	0.0207
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0119	0.0601
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0119	0.0388
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0119	0.0601
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0119	0.0601
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0064	0.0209
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0119	0.0601
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0108	0.1826
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0108	0.0543
Echinococcus multilocularis	geminin	0.0174	0.1984	0.1984
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0064	0.0209
Brugia malayi	hypothetical protein	0.0032	0.0253	0.0823
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0119	0.0601
Loa Loa (eye worm)	pax transcription factor protein 2	0.0247	0.2874	0.9365
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0119	0.0119
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0064	0.0323
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	0.3519	1
Echinococcus granulosus	dna polymerase eta	0.002	0.0108	0.0543
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0064	0.0207
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0119	0.0601
Entamoeba histolytica	hypothetical protein	0.0036	0.0303	0.0574
Onchocerca volvulus		0.0032	0.0253	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0253	0.0823
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0119	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.1358	0.4426
Echinococcus multilocularis	muscleblind protein 1	0.0154	0.1733	0.1733
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0147	0.1651	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0064	0.0321
Leishmania major	basic transcription factor 3a, putative	0.0036	0.0303	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0119	0.0388
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0108	0.0351
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0292	0.0953
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0108	0.0351
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0064	0.0064
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0119	0.0388
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0108	0.0276
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Schistosoma mansoni	hypothetical protein	0.0174	0.1984	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0108	0.1826
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0119	0.0388
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0119	0.0388
Leishmania major	DNA polymerase eta, putative	0.002	0.0108	0.1826
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0064	0.0064
Brugia malayi	Muscleblind-like protein	0.0154	0.1733	0.5647
Schistosoma mansoni	hypothetical protein	0.0016	0.0064	0.0321
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0119	0.0388
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0119	0.0119
Brugia malayi	Cell death protein 3 precursor	0.0032	0.0253	0.0823
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0292	0.1474
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0119	0.0388
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0119	0.0119
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0119	0.0601
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0108	0.2766
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0119	0.0388
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0119	0.0601
Schistosoma mansoni	hypothetical protein	0.0174	0.1984	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0119	0.0601
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0064	0.0321
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0108	0.1826
Echinococcus multilocularis	caspase 2	0.0032	0.0253	0.0253
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0119	0.0601
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0108	0.0543
Onchocerca volvulus	Cell death protein 3 homolog	0.0032	0.0253	0.0485
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0119	0.0388
Entamoeba histolytica	transcription factor BTF3, putative	0.0036	0.0303	0.0574
Brugia malayi	Pax transcription factor protein 2	0.0247	0.2874	0.9365
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0253	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0064	0.115
Schistosoma mansoni	transcription factor btf3	0.0036	0.0303	0.153
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1733	0.5647
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0064	0.0209
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0119	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0253	0.0823
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0147	0.1651	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0119	0.0388
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0119	0.0601
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0119	0.0388
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0119	0.0601
Brugia malayi	beta-NAC-like protein	0.0036	0.0303	0.0989
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0303	0.0574
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0119	0.0601
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0119	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0264	0.3069	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0064	0.0207
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0108	0.0108
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0108	0.1826
Trypanosoma brucei	transcription factor BTF3, putative	0.0036	0.0303	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0119	0.0388
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0119	0.0601
Echinococcus multilocularis	muscleblind protein	0.0154	0.1733	0.1733
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.1358	0.4426
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0108	0.0351
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0119	0.0119
Schistosoma mansoni	hypothetical protein	0.0016	0.0064	0.0321
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0119	0.0601
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.049	0.1595
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0064	0.0064
Trypanosoma brucei	unspecified product	0.002	0.0108	0.2766
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0108	0.1826
Giardia lamblia	Fructose-bisphosphate aldolase	0.0301	0.3519	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0064	0.0321
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0064	0.0321
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0108	0.2766
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0119	0.0601
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0119	0.0601
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0036	0.0303	1
Schistosoma mansoni	DNA polymerase eta	0.002	0.0108	0.0543
Echinococcus granulosus	apoptotic protease activating factor 1	0.0032	0.0253	0.1274
Schistosoma mansoni	hypothetical protein	0.0016	0.0064	0.0321
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.0303	1
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0032	0.0253	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0292	0.0953
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0108	0.1826
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0064	0.0207
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	0.3519	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.049	0.1595
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0108	0.0276
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0119	0.0601
Brugia malayi	ecdysteroid receptor	0.0021	0.0119	0.0388
Leishmania major	DNA polymerase kappa, putative	0.002	0.0108	0.1826
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.049	0.1595
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0119	0.0388
Onchocerca volvulus		0.0247	0.2874	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0064	0.0064
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0119	0.0119
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0064	0.0064
Echinococcus granulosus	transcription factor btf3	0.0036	0.0303	0.153
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0119	0.0388
Echinococcus granulosus	geminin	0.0174	0.1984	1
Brugia malayi	steroid hormone receptor	0.0021	0.0119	0.0388
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0119	0.0388
Echinococcus granulosus	caspase 2	0.0032	0.0253	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1733	0.5647
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0119	0.0601
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Toxoplasma gondii	NAC domain-containing protein	0.0036	0.0303	1
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0303	0.0574
Echinococcus granulosus	muscleblind protein	0.0154	0.1733	0.8736
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0119	0.0601
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0119	0.0388
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0147	0.1651	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0388
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766
Echinococcus multilocularis	dna polymerase eta	0.002	0.0108	0.0108
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.3519	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0119	0.0119
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.0303	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0119	0.0601
Plasmodium falciparum	basic transcription factor 3b, putative	0.0036	0.0303	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0108	0.0543
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0064	0.0323
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0119	0.0388
Schistosoma mansoni	coup transcription factor	0.0021	0.0119	0.0601
Loa Loa (eye worm)	ICD-1 protein	0.0036	0.0303	0.0989
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0119	0.0388
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0119	0.0119
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0108	0.2766

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.8 nM	Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the parotid gland from Guinea Pig.	ChEMBL.	9371246
Ki (binding)	= 0.8 nM	Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the parotid gland from Guinea Pig.	ChEMBL.	9371246
Ki (binding)	= 0.95 nM	Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in cerebral cortex from Guinea Pig.	ChEMBL.	9371246
Ki (binding)	= 0.95 nM	Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in cerebral cortex from Guinea Pig.	ChEMBL.	9371246
Ki (binding)	= 2.2 nM	Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the heart from Guinea Pig.	ChEMBL.	9371246
Ki (binding)	= 2.2 nM	Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the heart from Guinea Pig.	ChEMBL.	9371246

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 217085