TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 242.316 | Formula: C15H18N2O
H donors: 1 H acceptors: 1 LogP: 2.35 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CCOC1CCCc2c1c(N)c1c(n2)cccc1
InChi: 1S/C15H18N2O/c1-2-18-13-9-5-8-12-14(13)15(16)10-6-3-4-7-11(10)17-12/h3-4,6-7,13H,2,5,8-9H2,1H3,(H2,16,17)
InChiKey: WWSLHLXLZRNWKN-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	Acetylcholinesterase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Acetylcholinesterase	614 aa	581 aa	27.0 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	614 aa	531 aa	39.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	570 aa	25.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	614 aa	602 aa	24.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	614 aa	496 aa	24.0 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	574 aa	24.0 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	583 aa	30.7 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	614 aa	642 aa	34.1 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	507 aa	26.4 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	614 aa	564 aa	29.8 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	614 aa	577 aa	40.7 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	614 aa	547 aa	32.5 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	632 aa	25.6 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	573 aa	30.5 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	614 aa	642 aa	34.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0598	1
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.004	0.0121	0.1609
Schistosoma mansoni	hypothetical protein	0.0036	0.0029	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.003
Echinococcus granulosus	ubiquitin specific protease 41	0.004	0.0122	0.0122
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.004	0.0122	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.003
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0388	0.7329	0.7505
Echinococcus multilocularis	neuropeptide s receptor	0.0517	1	1
Schistosoma mansoni	survival motor neuron protein	0.0053	0.0377	0.1205
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.0224	0.3918	0.5493
Echinococcus multilocularis	survival motor neuron protein 1	0.0259	0.4646	0.4646
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.098	0.098
Loa Loa (eye worm)	hypothetical protein	0.0082	0.098	0.1004
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.1549	0.1586
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0118	0.1727	0.1769
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0053	0.0377	0.0386
Loa Loa (eye worm)	transcription factor SMAD2	0.0137	0.2125	0.2176
Echinococcus granulosus	inositol monophosphatase 1	0.004	0.0121	0.0121
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.1549	0.1586
Brugia malayi	beta-lactamase family protein	0.0036	0.0029	0.003
Loa Loa (eye worm)	inositol-1	0.004	0.0121	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.003
Brugia malayi	Carboxylesterase family protein	0.0082	0.098	0.1004
Trichomonas vaginalis	inositol monophosphatase, putative	0.004	0.0121	0.0129
Schistosoma mansoni	hypothetical protein	0.0185	0.3126	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0598	1
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.0224	0.3918	1
Echinococcus granulosus	geminin	0.0185	0.3126	0.3126
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.004	0.0122	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0121	0.9891
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0505	0.9765	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0122	0.0131
Echinococcus multilocularis	geminin	0.0185	0.3126	0.3126
Loa Loa (eye worm)	carboxylesterase	0.0082	0.098	0.1004
Echinococcus multilocularis	ubiquitin specific protease 41	0.004	0.0122	0.0122
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.004	0.0121	0.0237
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.0224	0.3918	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0598	1
Brugia malayi	Inositol-1	0.004	0.0121	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0082	0.098	0.1004
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.004	0.0122	0.0131
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.0224	0.3918	0.4012
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0118	0.1727	0.1769
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.1549	0.1586
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.004	0.0121	0.0235
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0598	0.1913
Loa Loa (eye worm)	hypothetical protein	0.0388	0.7329	0.7505
Echinococcus granulosus	survival motor neuron protein 1	0.0259	0.4646	0.4646
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.004	0.0121	0.5
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.004	0.0122	0.0131
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.0224	0.3918	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0029	0.0029
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0029	0.003
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0029	0.0091
Leishmania major	macrophage migration inhibitory factor-like protein	0.0224	0.3918	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.098	0.3136
Brugia malayi	hypothetical protein	0.0036	0.0029	0.0029
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.405	1
Loa Loa (eye worm)	hypothetical protein	0.0259	0.4646	0.4758
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0036	0.0033	0.0009
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.098	0.1004
Onchocerca volvulus		0.0053	0.0377	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0598	0.1463
Echinococcus multilocularis	inositol monophosphatase 1	0.004	0.0121	0.0121
Brugia malayi	beta-lactamase family protein	0.0036	0.0029	0.003
Loa Loa (eye worm)	hypothetical protein	0.004	0.0122	0.0125
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.004	0.0122	0.0122
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.098	0.098
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.004	0.0122	0.0122
Echinococcus granulosus	acetylcholinesterase	0.0082	0.098	0.098
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.004	0.0122	0.0239
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.098	0.098
Trichomonas vaginalis	conserved hypothetical protein	0.0377	0.7108	1
Brugia malayi	Bm-MIF-1, identical	0.0224	0.3918	0.4012
Leishmania major	macrophage migration inhibitory factor-like protein	0.0224	0.3918	1
Echinococcus granulosus	acetylcholinesterase	0.0082	0.098	0.098
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0036	0.0033	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0121	0.0129
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.004	0.0122	0.0238
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0121	0.9891
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0029	0.0029
Plasmodium falciparum	macrophage migration inhibitory factor	0.0224	0.3918	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.003
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0029	0.0029
Schistosoma mansoni	inositol monophosphatase	0.004	0.0121	0.0386
Brugia malayi	beta-lactamase	0.0036	0.0029	0.003
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0121	0.0129
Brugia malayi	MH2 domain containing protein	0.0137	0.2125	0.2176
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.098	0.098
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0029	0.0029
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.004	0.0122	0.0122
Giardia lamblia	Macrophage migration inhibitory factor	0.0224	0.3918	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0137	0.2125	0.2176
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.003
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0029	0.0093
Schistosoma mansoni	inositol monophosphatase	0.004	0.0121	0.0386
Schistosoma mansoni	hypothetical protein	0.0185	0.3126	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0121	0.9891
Schistosoma mansoni	hypothetical protein	0.0053	0.0377	0.1205
Brugia malayi	follicle stimulating hormone receptor	0.0505	0.9765	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0121	0.0235
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0598	0.1913
Brugia malayi	hypothetical protein	0.0259	0.4646	0.4758
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.0598	0.1415
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0832	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.003
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0832	0.0852
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.004	0.0122	0.0389
Brugia malayi	Carboxylesterase family protein	0.0082	0.098	0.1004
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0029	0.003
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0029	0.0093
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0029	0.003
Echinococcus multilocularis	neuropeptide receptor A26	0.0517	1	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.004	0.0122	0.0125
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.004	0.0122	0.0389
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.004	0.0122	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0598	0.1463
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0598	0.0598
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0598	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1549	0.1586
Schistosoma mansoni	hypothetical protein	0.0075	0.0832	0.2662
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.3918	0.5493
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.004	0.0122	0.0122
Echinococcus granulosus	neuropeptide receptor A26	0.0517	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.298 uM	Inhibition of acetylcholinesterase from rat striatal tissue	ChEMBL.	No reference
IC50 (binding)	= 0.298 uM	Inhibition of acetylcholinesterase from rat striatal tissue	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 157583