TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 250.337 | Formula: C14H22N2O2
H donors: 0 H acceptors: 1 LogP: 1.6 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)N1CCC[C@@H]1C#CCN1CCCC1
InChi: 1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/t13-/m0/s1
InChiKey: FLPGAXDSEYDOAA-ZDUSSCGKSA-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	Muscarinic acetylcholine receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	TYRA-2 protein	Muscarinic acetylcholine receptor	466 aa	497 aa	24.7 %
Schistosoma mansoni	growth hormone secretagogue receptor	Muscarinic acetylcholine receptor	466 aa	462 aa	19.9 %
Schistosoma japonicum	Octopamine receptor, putative	Muscarinic acetylcholine receptor	466 aa	462 aa	26.8 %
Schistosoma mansoni	biogenic amine receptor	Muscarinic acetylcholine receptor	466 aa	463 aa	24.2 %
Schistosoma mansoni	biogenic amine receptor	Muscarinic acetylcholine receptor	466 aa	484 aa	24.4 %
Echinococcus granulosus	g protein coupled receptor	Muscarinic acetylcholine receptor	466 aa	480 aa	18.5 %
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	Muscarinic acetylcholine receptor	466 aa	461 aa	26.0 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Muscarinic acetylcholine receptor	466 aa	461 aa	23.9 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Muscarinic acetylcholine receptor	466 aa	505 aa	26.9 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Muscarinic acetylcholine receptor	466 aa	493 aa	34.7 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor	466 aa	459 aa	20.0 %
Schistosoma japonicum	Octopamine receptor 1, putative	Muscarinic acetylcholine receptor	466 aa	412 aa	22.6 %
Onchocerca volvulus		Muscarinic acetylcholine receptor	466 aa	472 aa	24.6 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor	466 aa	459 aa	21.1 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Muscarinic acetylcholine receptor	466 aa	510 aa	29.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0071	0.0012
Loa Loa (eye worm)	hypothetical protein	0.3481	1	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0061	0.0093	0.0093
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0588	0.162	0.156
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.0305	0.0246
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0126	0.0281	0.0211
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0126	0.0281	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0588	0.162	0.162
Loa Loa (eye worm)	MBCTL1	0.0061	0.0093	0.0033
Echinococcus granulosus	SAM and MBT domain containing protein	0.0054	0.0071	0.0042
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0211	0.0528	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Echinococcus granulosus	acetylcholinesterase	0.3481	1	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0061	0.0093	0.0022
Loa Loa (eye worm)	carboxylesterase	0.0588	0.162	0.157
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0588	0.162	0.1595
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0588	0.162	0.5
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Brugia malayi	Carboxylesterase family protein	0.0588	0.162	0.156
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0588	0.162	0.162
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.3481	1	1
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0069	0.0117	0.5
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Loa Loa (eye worm)	acetylcholinesterase 1	0.3481	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0588	0.162	0.156
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.0305	0.0246
Onchocerca volvulus		0.0588	0.162	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0117	0.0057
Onchocerca volvulus		0.0588	0.162	1
Echinococcus multilocularis	acetylcholinesterase	0.3481	1	1
Echinococcus multilocularis	acetylcholinesterase	0.3481	1	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0054	0.0071	0.0071
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0588	0.162	0.156
Echinococcus multilocularis	neuroligin	0.0588	0.162	0.162
Echinococcus granulosus	polycomb protein SCMH1	0.0054	0.0071	0.0042
Echinococcus multilocularis	polycomb protein SCMH1	0.0054	0.0071	0.0071
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0069	0.0117	0.0117
Schistosoma mansoni	gliotactin	0.0588	0.162	0.156
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0588	0.162	0.162
Echinococcus granulosus	microtubule associated protein 2	0.0775	0.216	0.2137
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0126	0.0281	0.0281
Echinococcus granulosus	BC026374 protein S09 family	0.0588	0.162	0.1595
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0588	0.162	0.5
Echinococcus granulosus	poly adp ribose polymerase 2	0.0069	0.0117	0.0087
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0588	0.162	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0093	0.0033
Onchocerca volvulus		0.0588	0.162	1
Brugia malayi	Carboxylesterase family protein	0.3481	1	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0131	0.0295	0.5
Echinococcus granulosus	neuroligin	0.0588	0.162	0.1595
Loa Loa (eye worm)	carboxylesterase	0.3481	1	1
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0126	0.0281	0.0252
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0061	0.0093	0.0064
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0061	0.0093	0.0093
Schistosoma mansoni	hypothetical protein	0.0325	0.0859	0.0793
Brugia malayi	Carboxylesterase family protein	0.0588	0.162	0.156
Echinococcus granulosus	histone acetyltransferase MYST2	0.0061	0.0093	0.0064
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0069	0.0117	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0775	0.216	0.2104
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0069	0.0117	0.0046
Loa Loa (eye worm)	carboxylesterase	0.0588	0.162	0.157
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0061	0.0093	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0588	0.162	0.157
Onchocerca volvulus		0.0588	0.162	1
Brugia malayi	MH2 domain containing protein	0.0134	0.0305	0.0235
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0588	0.162	0.5
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.006	0.009	0.0018
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0211	0.0528	0.0528
Echinococcus multilocularis	microtubule associated protein 2	0.0775	0.216	0.216
Echinococcus granulosus	acetylcholinesterase	0.3481	1	1
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0069	0.0117	0.5
Brugia malayi	Carboxylesterase family protein	0.0588	0.162	0.156
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0194	0.0135
Schistosoma mansoni	acetylcholinesterase	0.0588	0.162	0.156
Brugia malayi	WGR domain containing protein	0.0126	0.0281	0.0211
Echinococcus granulosus	para nitrobenzyl esterase	0.0588	0.162	0.1595
Loa Loa (eye worm)	hypothetical protein	0.3481	1	1
Onchocerca volvulus		0.0588	0.162	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0588	0.162	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.3481	1	1
Brugia malayi	Carboxylesterase family protein	0.0588	0.162	0.156
Brugia malayi	WGR domain containing protein	0.0069	0.0117	0.0046
Brugia malayi	hypothetical protein	0.0588	0.162	0.156
Mycobacterium ulcerans	carboxylesterase, LipT	0.0588	0.162	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0588	0.162	0.156
Loa Loa (eye worm)	mbt repeat family protein	0.0054	0.0071	0.0012
Schistosoma mansoni	BC026374 protein (S09 family)	0.0588	0.162	0.156
Echinococcus granulosus	carboxylesterase 5A	0.3481	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.19 uM	Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed using [3H]-PZ as a radioligand.	ChEMBL.	2258905
Ki (binding)	= 0.51 uM	Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed using [3H]-CD as a radioligand.	ChEMBL.	2258905
Ki (binding)	= 0.94 uM	Binding activity to muscarinic acetylcholine receptor in rat heart, assayed using [3H]-QNB as a radioligand.	ChEMBL.	2258905
Ki (binding)	= 1.04 uM	Binding activity to muscarinic acetylcholine receptor in rat heart, assayed using [3H]-QNB as a radioligand in the presence of Gpp(NH)p.	ChEMBL.	2258905
Ki (binding)	= 1.16 uM	Binding activity against Muscarinic acetylcholine receptor in rat cortex, using [3H]-QNB as a radioligand.	ChEMBL.	2258905
Ratio (functional)	= 1.1	Muscarinic 2 receptor agonistic activity was determined as the selectivity ratio of Ki against [3H]-QNB+ Gpp(NH)p to that of [3H]-QNB	ChEMBL.	2258905
Ratio (functional)	= 4.9	Muscarinic 1 receptor agonistic activity of the compound was determined as the selectivity ratio of Ki against [3H]-QNB to that of [3H]-PZ	ChEMBL.	2258905
Ratio (functional)	= 5.5	Muscarinic 1 receptor agonistic activity of the compound was determined as the selectivity ratio of Ki against [3H]-QNB+ Gpp(NH)p to that of [3H]-PZ	ChEMBL.	2258905

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: CHEMBL2111700

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1681474