TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 285.424 | Formula: C19H27NO
H donors: 1 H acceptors: 1 LogP: 3.77 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CCCC[C@H]1N1C2CCC1CC(C2)c1ccccc1
InChi: 1S/C19H27NO/c21-19-9-5-4-8-18(19)20-16-10-11-17(20)13-15(12-16)14-6-2-1-3-7-14/h1-3,6-7,15-19,21H,4-5,8-13H2/t15?,16?,17?,18-,19-/m1/s1
InChiKey: LITALOXXZWFTOC-UNBAIFSFSA-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

No curated genes were found associated with this compound

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
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2625	0.3685
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0168	0.2413	1
Mycobacterium ulcerans	hypothetical protein	0.0054	0.0502	0.208
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0031	0.0109	0.0146
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.407	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0031	0.0109	0.5
Brugia malayi	hypothetical protein	0.0181	0.2625	0.3678
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.0084
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Echinococcus granulosus	survival motor neuron protein 1	0.0181	0.2625	0.6406
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	0.0072	0.0797	0.3304
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0031	0.0109	0.0059
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0109	0.1422	0.5893
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.0096
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0031	0.0109	0.0146
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0031	0.0109	0.0084
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0168	0.2413	0.3375
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0224	0.3342	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0182	0.2652	0.6472
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.0096	0.1205	0.1074
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.5
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0031	0.0109	0.0146
Loa Loa (eye worm)	ILVBL protein	0.0102	0.1299	0.1794
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2652	0.3723
Echinococcus granulosus	muscleblind protein	0.0152	0.2144	0.5209
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Brugia malayi	Muscleblind-like protein	0.0152	0.2144	0.2991
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.407	0.5741
Echinococcus multilocularis	muscleblind protein	0.0152	0.2144	0.2104
Treponema pallidum	sodium- and chloride- dependent transporter	0.0182	0.2652	0.7936
Loa Loa (eye worm)	norepinephrine transporter	0.0182	0.2652	0.3723
Toxoplasma gondii	hypothetical protein	0.0031	0.0109	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0031	0.0109	0.0146
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.407	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.005	0.0012
Mycobacterium ulcerans	acetolactate synthase large subunit IlvB	0.0096	0.1205	0.4994
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.407	0.5746
Mycobacterium ulcerans	acetolactate synthase	0.0096	0.1205	0.4994
Loa Loa (eye worm)	hypothetical protein	0.0152	0.2144	0.2999
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0031	0.0109	0.0146
Loa Loa (eye worm)	serotonin transporter b	0.0182	0.2652	0.3723
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0168	0.2413	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0109	0.1422	0.5731
Schistosoma mansoni	survival motor neuron protein	0.0037	0.0208	0.0393
Echinococcus granulosus	serotonin transporter	0.0182	0.2652	0.6472
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0152	0.2144	0.2999
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0031	0.0109	0.0059
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.407	0.404
Schistosoma mansoni	acetolactate synthase	0.0144	0.2003	0.4857
Onchocerca volvulus		0.0031	0.0109	0.0146
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0031	0.0109	0.0059
Echinococcus multilocularis	muscleblind protein 1	0.0152	0.2144	0.2104
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0208	0.0393
Schistosoma mansoni	sodium/chloride dependent transporter	0.0182	0.2652	0.6472
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Mycobacterium ulcerans	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	0.003	0.0091	0.0378
Treponema pallidum	fructose-bisphosphate aldolase	0.0224	0.3342	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.7051	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0031	0.0109	0.0146
Onchocerca volvulus		0.0031	0.0109	0.0146
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0182	0.2652	0.3716
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.7051	1
Toxoplasma gondii	hypothetical protein	0.0031	0.0109	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0109	0.0096
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.0096
Schistosoma mansoni	hypothetical protein	0.0053	0.0474	0.1053
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0182	0.2652	0.3723
Plasmodium vivax	acyl-CoA synthetase, putative	0.0096	0.1205	1
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.7051	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0031	0.0109	0.0146
Plasmodium falciparum	acyl-CoA synthetase	0.0096	0.1205	1
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0031	0.0109	0.0059
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	0.0168	0.2413	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.005	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2652	0.3723
Brugia malayi	hypothetical protein	0.0031	0.0109	0.0084
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.407	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0109	0.0084
Mycobacterium ulcerans	pyruvate or indole-3-pyruvate decarboxylase Pdc	0.0096	0.1205	0.4994
Loa Loa (eye worm)	hypothetical protein	0.0445	0.7051	1
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.7051	1
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2652	0.3723
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.005	0.0012
Onchocerca volvulus		0.0037	0.0208	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0227	0.3403	0.4795
Mycobacterium ulcerans	hypothetical protein	0.0168	0.2413	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.0031	0.0109	0.0146
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0168	0.2413	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0168	0.2413	1
Schistosoma mansoni	acetolactate synthase	0.0144	0.2003	0.4857
Onchocerca volvulus		0.0182	0.2652	0.6472
Giardia lamblia	Fructose-bisphosphate aldolase	0.0224	0.3342	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0031	0.0109	0.0146
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	0.0168	0.2413	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0224	0.3342	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0031	0.0109	0.0146
Echinococcus multilocularis	survival motor neuron protein 1	0.0181	0.2625	0.2588
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0224	0.3342	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0109	0.1422	0.5893
Echinococcus multilocularis	serotonin transporter	0.0182	0.2652	0.2615
Onchocerca volvulus		0.0031	0.0109	0.0146
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0096	0.1208	0.1664
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0037	0.0208	0.0226
Echinococcus granulosus	sodium and chloride dependent glycine	0.0031	0.0109	0.0146
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0031	0.0109	0.0059

Activities

Activity type	Activity value	Assay description	Source	Reference
Log Ki (binding)	= 0.93	Displacement of [3H]vesamicol from VAChT receptor in torpedo electrical organ synaptic vesicle	ChEMBL.	18324757

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.

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Detailed information for compound 512610