TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 273.413 | Formula: C18H27NO
H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CCCC[C@H]1N1CCC(CC1)c1ccc(cc1)C
InChi: 1S/C18H27NO/c1-14-6-8-15(9-7-14)16-10-12-19(13-11-16)17-4-2-3-5-18(17)20/h6-9,16-18,20H,2-5,10-13H2,1H3/t17-,18-/m1/s1
InChiKey: SISCTCXVVNLDCA-QZTJIDSGSA-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
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 18 (vesicular acetylcholine transporter), member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Abnormal catecholamine distribution protein 1	solute carrier family 18 (vesicular acetylcholine transporter), member 3	532 aa	504 aa	34.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	chromobox protein	0.0013	0.0083	0.0083
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.5001	0.5001
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.0693	0.1386
Onchocerca volvulus		0.0035	0.0507	0.1014
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0013	0.0083	0.0083
Brugia malayi	isocitrate dehydrogenase	0.0018	0.018	0.0214
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0013	0.0083	0.0083
Schistosoma mansoni	hypothetical protein	0.0525	1	1
Schistosoma mansoni	hypothetical protein	0.0525	1	1
Echinococcus granulosus	chromobox protein 1	0.0079	0.1368	0.1368
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.018	0.018
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0013	0.0083	0.0083
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0016	0.0018
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0931	0.1103
Trichomonas vaginalis	chromobox protein, putative	0.0079	0.1368	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0693	0.0821
Schistosoma mansoni	hypothetical protein	0.0039	0.0583	0.0583
Toxoplasma gondii	chromodomain helicase DNA binding protein CHD1/SWI2/SNF2	0.0013	0.0083	0.4621
Echinococcus multilocularis	Chromo domain	0.0013	0.0083	0.0083
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.2528	0.2995
Loa Loa (eye worm)	helicase	0.0013	0.0083	0.0099
Brugia malayi	Protein cec-1.	0.0013	0.0083	0.0099
Brugia malayi	MH1 domain containing protein	0.0009	0.0016	0.0018
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.018	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0931	0.1103
Schistosoma mansoni	hypothetical protein	0.0013	0.0083	0.0083
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.5001	1
Echinococcus granulosus	Chromo domain	0.0013	0.0083	0.0083
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0445	0.8441	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0016	0.0016
Loa Loa (eye worm)	Smad1	0.0009	0.0016	0.0018
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0018	0.018	1
Schistosoma mansoni	smad	0.0009	0.0016	0.0016
Brugia malayi	hypothetical protein	0.0013	0.0083	0.0099
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.8441	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.018	0.0214
Brugia malayi	M-phase phosphoprotein, mpp8	0.0013	0.0083	0.0099
Trichomonas vaginalis	chromobox protein, putative	0.0079	0.1368	1
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.5001	0.5925
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.018	0.018
Onchocerca volvulus		0.0013	0.0083	0.0167
Echinococcus multilocularis	chromobox protein 1	0.0079	0.1368	0.1368
Schistosoma mansoni	chromobox protein	0.0013	0.0083	0.0083
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.018	0.018
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.018	0.018
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.018	1
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0013	0.0083	0.0083
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0013	0.0083	0.0083
Toxoplasma gondii	'chromo' (CHRromatin Organization MOdifier) domain-containing protein	0.0013	0.0083	0.4621
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Schistosoma mansoni	hypothetical protein	0.0018	0.018	0.018
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0931	0.1103
Brugia malayi	CHD4 protein	0.0013	0.0083	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0583	0.0691
Echinococcus multilocularis	Smad4	0.0009	0.0016	0.0016
Entamoeba histolytica	hypothetical protein	0.0013	0.0083	0.5
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0016	0.0016
Onchocerca volvulus		0.0013	0.0083	0.0167
Brugia malayi	Smad1	0.0009	0.0016	0.0018
Brugia malayi	MH2 domain containing protein	0.0139	0.2528	0.2995
Entamoeba histolytica	hypothetical protein	0.0013	0.0083	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.018	0.018
Toxoplasma gondii	'chromo' (CHRromatin Organization MOdifier) domain-containing protein	0.0013	0.0083	0.4621
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0016	0.0016
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0016	0.0018
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.018	0.0213
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0013	0.0083	0.0083
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.018	0.0213
Entamoeba histolytica	hypothetical protein	0.0013	0.0083	0.5
Echinococcus granulosus	Chromobox protein 3	0.0013	0.0083	0.0083
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.018	0.018
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0013	0.0083	0.0083
Echinococcus granulosus	Smad4	0.0009	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.0083	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0442	0.2789
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.018	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0931	0.1103
Loa Loa (eye worm)	hypothetical protein	0.0176	0.3249	0.3849
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0016	0.0016
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.018	0.018
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.018	0.018
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.018	0.0214
Brugia malayi	Valyl-tRNA synthetase	0.0013	0.0083	0.0099
Loa Loa (eye worm)	heterochromatin protein 1	0.0079	0.1368	0.1621
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0016	0.0016
Echinococcus granulosus	smad	0.0009	0.0016	0.0016
Onchocerca volvulus		0.0013	0.0083	0.0167
Brugia malayi	SET domain containing protein	0.0013	0.0083	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0693	0.4746
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.5001	0.5001
Loa Loa (eye worm)	hypothetical protein	0.0227	0.4232	0.5014
Echinococcus granulosus	chromobox protein 2	0.0013	0.0083	0.0083
Schistosoma mansoni	chromobox protein	0.0079	0.1368	0.1368
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.8441	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0013	0.0083	0.0099
Schistosoma mansoni	hypothetical protein	0.0018	0.018	0.018
Echinococcus multilocularis	geminin	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0507	0.0601
Echinococcus multilocularis	smad	0.0009	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Echinococcus multilocularis	chromobox protein 1	0.0079	0.1368	0.1368
Brugia malayi	MH1 domain containing protein	0.0009	0.0016	0.0018
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.0083	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0758	0.5254
Schistosoma mansoni	hypothetical protein	0.0018	0.018	0.018
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.018	0.018
Echinococcus granulosus	chromobox protein 1	0.0079	0.1368	0.1368
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.5001	0.5925
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0442	0.2789
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0013	0.0083	0.0083
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.8441	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0048	0.0758	0.1517
Echinococcus granulosus	GPCR family 2	0.0018	0.018	0.018
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.018	0.0213
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.5001	0.5001
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0013	0.0083	0.0083
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0018	0.018	1
Loa Loa (eye worm)	CHromoDomain protein family member	0.0013	0.0083	0.0099
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.018	0.018
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0016	0.0016
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0016	0.0016
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.018	0.018
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0758	0.5254
Echinococcus multilocularis	chromobox protein 2	0.0013	0.0083	0.0083
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.2528	0.2995
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0693	0.4746
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0018	0.018	0.0213
Brugia malayi	chromobox protein homolog 3	0.0044	0.0693	0.0821
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0583	0.0691
Echinococcus multilocularis	Chromobox protein 3	0.0013	0.0083	0.0083
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.8441	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0083	0.0099
Brugia malayi	MH2 domain containing protein	0.0009	0.0016	0.0018
Schistosoma mansoni	chromobox protein	0.0079	0.1368	0.1368
Schistosoma mansoni	Smad4	0.0009	0.0016	0.0016
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0176	0.3249	0.6496
Brugia malayi	N-terminal motif family protein	0.0176	0.3249	0.3849
Echinococcus multilocularis	GPCR, family 2	0.0018	0.018	0.018
Brugia malayi	MH2 domain containing protein	0.0009	0.0016	0.0018
Brugia malayi	Associated with TFs and helicases family protein	0.0013	0.0083	0.0099
Brugia malayi	Heterochromatin protein 1	0.0079	0.1368	0.1621

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.1 nM	Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting	ChEMBL.	21732626
Ki (binding)	= 22.9 nM	Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs	ChEMBL.	21732626

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: CHEMBL1822239

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 1034456