TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.857 | Formula: C18H26ClNO3
H donors: 1 H acceptors: 2 LogP: 3.22 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O.Cl
InChi: 1S/C18H25NO3.ClH/c1-2-22-18(21)13-7-9-19(10-8-13)16-11-14-5-3-4-6-15(14)12-17(16)20;/h3-6,13,16-17,20H,2,7-12H2,1H3;1H/t16-,17-;/m1./s1
InChiKey: TUMKJRQSNBOBEZ-GBNZRNLASA-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
Torpedo californica	Vesicular acetylcholine transporter	Starlite/ChEMBL	References
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Vesicular acetylcholine transporter	515 aa	456 aa	53.1 %
Brugia malayi	Abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	431 aa	37.6 %
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	427 aa	38.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.1375	0.2252
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0039	0.0039
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0018	0.0003
Schistosoma mansoni	survival motor neuron protein	0.0057	0.0962	0.162
Loa Loa (eye worm)	jmjC domain-containing protein	0.0016	0.0015	0.0015
Echinococcus granulosus	lysine specific demethylase 6a	0.0016	0.0015	0.0024
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0039	0.0545	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.006	0.1033	0.1693
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0018	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Echinococcus multilocularis	musashi	0.0032	0.0381	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0277	0.6103	0.6103
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.1375	0.2325
Schistosoma mansoni	lamin	0.0032	0.0381	0.0626
Brugia malayi	intermediate filament protein	0.0032	0.0381	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0368	0.0368
Echinococcus multilocularis	lamin	0.0032	0.0381	0.0624
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0039	0.0545	0.0545
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.5862	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0018	0.0003
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.1033	0.1742
Loa Loa (eye worm)	hypothetical protein	0.0227	0.4937	0.4937
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0017	0.0028
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0018	0.0029
Echinococcus granulosus	tar DNA binding protein	0.0074	0.1375	0.2252
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0018	0.0003
Loa Loa (eye worm)	jmjC domain-containing protein	0.0016	0.0015	0.0015
Echinococcus granulosus	geminin	0.0172	0.3646	0.5974
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.1375	0.1362
Echinococcus multilocularis	lamin dm0	0.0032	0.0381	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0172	0.3646	0.6209
Schistosoma mansoni	hypothetical protein	0.0172	0.3646	0.6209
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.1375	0.2325
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0015	0.0015
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0039	0.0545	0.0545
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.2464	0.2464
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.006	0.1033	0.1693
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0039	0.0545	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0017	0.0028
Echinococcus granulosus	lysine specific demethylase 5A	0.006	0.1033	0.1693
Brugia malayi	MH2 domain containing protein	0.0121	0.2464	0.2452
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0018	0.0029
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0018	0.0003
Echinococcus multilocularis	survival motor neuron protein 1	0.0277	0.6103	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.1033	0.1742
Brugia malayi	jmjC domain containing protein	0.006	0.1033	0.102
Schistosoma mansoni	lamin	0.0032	0.0381	0.0626
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0039	0.0545	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.5862	0.9605
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0016	0.0015	0.0024
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0822	0.0808
Echinococcus multilocularis	lysine specific demethylase 5A	0.006	0.1033	0.1693
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0015	0.0015
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0018	0.0003
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0039	0.0545	0.5
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0039	0.0545	0.0531
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.5862	0.5862
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0381	0.0626
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.1375	0.1375
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0822	0.0808
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0018	0.0029
Brugia malayi	hypothetical protein	0.0277	0.6103	0.6097
Schistosoma mansoni	hypothetical protein	0.0016	0.0017	0.0004
Echinococcus granulosus	survival motor neuron protein 1	0.0277	0.6103	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0017	0.0002
Echinococcus granulosus	lamin dm0	0.0032	0.0381	0.0624
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.5862	0.9605
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0018	0.0051
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	1	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0017	0.0028
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0039	0.0545	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0449
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0381	0.0381
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0016	0.0015	0.0024
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.2464	0.2464
Echinococcus granulosus	intermediate filament protein	0.0032	0.0381	0.0624
Schistosoma mansoni	hypothetical protein	0.0035	0.0449	0.0743
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0018	0.0029
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.1375	0.2325
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0018	0.0051
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0017	0.0028
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0039	0.0545	0.0531
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0018	0.0003
Brugia malayi	TAR-binding protein	0.0074	0.1375	0.1362
Onchocerca volvulus		0.0057	0.0962	0.106
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0015	0.0015
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0039	0.0545	0.0531
Schistosoma mansoni	jumonji domain containing protein	0.006	0.1033	0.1742
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.1375	0.2325
Brugia malayi	RNA binding protein	0.0074	0.1375	0.1362
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.5862	0.5856
Schistosoma mansoni	hypothetical protein	0.0057	0.0962	0.162
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0018	0.0051
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.1033	0.1033
Schistosoma mansoni	hypothetical protein	0.0016	0.0017	0.0004
Echinococcus granulosus	lamin	0.0032	0.0381	0.0624
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0039	0.0545	1
Leishmania major	C-8 sterol isomerase-like protein	0.0445	1	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	1	1
Echinococcus multilocularis	lysine specific demethylase 6a	0.0016	0.0015	0.0024
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0039	0.0545	0.0531
Echinococcus granulosus	jumonji domain containing 1A	0.0016	0.0015	0.0024
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0017	0.0028
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0018	0.0018
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0018	0.0005
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0039	0.0024
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0057	0.0962	0.0948
Echinococcus multilocularis	geminin	0.0172	0.3646	0.5974
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0018	0.0003
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0039	0.0545	0.0894
Echinococcus multilocularis	phd:f box containing protein	0.0016	0.0015	0.0024
Echinococcus granulosus	phd:f box containing protein	0.0016	0.0015	0.0024
Echinococcus granulosus	JmjC domain containing protein 4	0.0016	0.0015	0.0024
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0017	0.0002
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0381	0.0381
Echinococcus granulosus	GPCR family 2	0.0016	0.0017	0.0028
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0017	0.0017
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0018	0.0029
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0039	0.0545	0.0907
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0381	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0381	0.0381
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0449	0.0435
Loa Loa (eye worm)	jmjC domain-containing protein	0.0016	0.0015	0.0015
Brugia malayi	jmjC domain containing protein	0.006	0.1033	0.102
Schistosoma mansoni	hypothetical protein	0.0016	0.0017	0.0004
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0039	0.0545	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.0018	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.1375	0.1375
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0018	0.0029
Schistosoma mansoni	hypothetical protein	0.0016	0.0017	0.0004
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0039	0.0545	0.0531
Loa Loa (eye worm)	RNA binding protein	0.0074	0.1375	0.1375
Echinococcus multilocularis	JmjC domain containing protein 4	0.0016	0.0015	0.0024
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.5862	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0822	0.0822
Echinococcus multilocularis	jumonji domain containing 1A	0.0016	0.0015	0.0024
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.1375	0.2325
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0039	0.0545	0.0531

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 68.5 nM	Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles	ChEMBL.	20218624
Ki (binding)	= 1000 nM	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting	ChEMBL.	20218624

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: CHEMBL1204050

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 941358