TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 341.467 | Formula: C20H23NO2S
H donors: 1 H acceptors: 2 LogP: 3.55 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1cccs1
InChi: 1S/C20H23NO2S/c22-18-13-16-5-2-1-4-15(16)12-17(18)21-9-7-14(8-10-21)20(23)19-6-3-11-24-19/h1-6,11,14,17-18,22H,7-10,12-13H2/t17-,18-/m1/s1
InChiKey: PHYRNGCRKRQFNH-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
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
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283
Echinococcus granulosus	vesicular acetylcholine transporter	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
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283

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
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0621	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0283	0.0566
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0354	0.6687	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0621	0.1243
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.1431	1
Schistosoma mansoni	hypothetical protein	0.0012	0.0044	0.0065
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0084	0.1431	1
Brugia malayi	Ets-domain containing protein	0.0083	0.1428	0.2858
Schistosoma mansoni	polyomavirus enhancer activator 3 pea3	0.0012	0.0044	0.0065
Leishmania major	GTP-binding protein, putative	0.0024	0.0283	0.0266
Echinococcus granulosus	ubiquitin specific protease 41	0.0084	0.1431	0.1431
Echinococcus granulosus	geminin	0.0189	0.3474	0.3474
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0621	0.0929
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0084	0.1431	0.1431
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.2503	0.3743
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0621	0.0929
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0024	0.0283	0.1558
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0081	0.1383	0.2768
Loa Loa (eye worm)	D-ets-2 protein	0.0012	0.0044	0.0065
Schistosoma mansoni	hypothetical protein	0.0189	0.3474	0.5195
Schistosoma mansoni	ets-related	0.0253	0.4725	0.7066
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0106	0.1869	0.1869
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0331	0.0675
Schistosoma mansoni	hypothetical protein	0.0354	0.6687	1
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0084	0.1431	0.1431
Onchocerca volvulus		0.0042	0.0621	0.1243
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.4996	0.7471
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0061	0.0061
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0106	0.1869	0.2795
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0621	1
Brugia malayi	Ets-domain containing protein	0.0083	0.1428	0.2858
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0061	0.0061
Schistosoma mansoni	ets-related	0.0012	0.0044	0.0065
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0372	0.0775
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0372	0.1021
Schistosoma mansoni	ets	0.0012	0.0044	0.0065
Schistosoma mansoni	gabp alpha	0.0083	0.1428	0.2136
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0023	0.0251	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0372	0.0775
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0084	0.1431	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0621	0.2947
Echinococcus granulosus	GA binding protein alpha chain	0.0083	0.1428	0.1428
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0267	0.5	1
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0084	0.1431	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0084	0.1431	0.214
Echinococcus multilocularis	neuropeptide s receptor	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0621	0.0929
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0453	0.1708
Echinococcus multilocularis	protein C ets 2	0.0012	0.0044	0.0044
Brugia malayi	DNA-binding protein D-ETS-3	0.0012	0.0044	0.0087
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0621	1
Echinococcus granulosus	snurportin 1	0.0354	0.6687	0.6687
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0106	0.1869	0.2795
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0012	0.0044	0.0044
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0023	0.0251	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0621	0.0929
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0084	0.1431	0.1431
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0453	0.0453
Brugia malayi	hypothetical protein	0.0029	0.0372	0.0744
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0106	0.1869	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0621	0.0929
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0372	0.3256
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0012	0.0044	0.0065
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0084	0.1431	1
Schistosoma mansoni	hypothetical protein	0.0012	0.0044	0.0065
Brugia malayi	Fli-1 protein	0.0253	0.4725	0.9458
Leishmania major	hypothetical protein, conserved	0.0029	0.0372	0.1021
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0106	0.1869	0.2795
Onchocerca volvulus		0.0042	0.0621	0.1243
Brugia malayi	transcription factor E74 isoform	0.0012	0.0044	0.0087
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.4996	1
Toxoplasma gondii	ABC1 family protein	0.0042	0.0621	1
Loa Loa (eye worm)	fli-1 protein	0.0253	0.4725	0.7066
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0084	0.1431	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0372	0.5976
Echinococcus granulosus	ETS transcription factor Elf 2	0.0012	0.0044	0.0044
Plasmodium falciparum	importin beta, putative	0.0033	0.0453	1
Loa Loa (eye worm)	ets-domain-containing protein	0.0012	0.0044	0.0065
Entamoeba histolytica	Ran family GTPase	0.0024	0.0283	0.0266
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0331	0.042
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.2503	0.3743
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0621	0.2947
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0621	0.0779
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0621	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1383	0.2068
Echinococcus multilocularis	ets variant gene 4	0.0012	0.0044	0.0044
Echinococcus granulosus	ETS domain containing protein Elk 1	0.0012	0.0044	0.0044
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0621	0.0929
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0621	0.0621
Echinococcus granulosus	protein C ets 2	0.0012	0.0044	0.0044
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0621	0.0779
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0372	0.3256
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0331	0.042
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0621	0.0621
Onchocerca volvulus		0.0042	0.0621	0.1243
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0621	0.0779
Echinococcus granulosus	ETS transcription factor Elf 2	0.0012	0.0044	0.0044
Echinococcus multilocularis	geminin	0.0189	0.3474	0.3474
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0372	0.0556
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0453	0.5449
Entamoeba histolytica	hypothetical protein	0.0027	0.0331	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0621	0.0929
Echinococcus multilocularis	ubiquitin specific protease 41	0.0084	0.1431	0.1431
Echinococcus multilocularis	ETS domain containing protein Elk 1	0.0012	0.0044	0.0044
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0621	0.0779
Brugia malayi	Ets-domain containing protein	0.0012	0.0044	0.0087
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0453	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0044	0.0065
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0283	0.0283
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0621	0.2947
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0081	0.1383	0.1383
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0453	0.1708
Brugia malayi	beta-lactamase family protein	0.0042	0.0621	0.1243
Echinococcus multilocularis	ETS transcription factor Elf 1	0.0012	0.0044	0.0044
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0084	0.1431	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0024	0.0283	0.0849
Echinococcus multilocularis	GA binding protein alpha chain	0.0083	0.1428	0.1428
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0621	0.0779
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0106	0.1869	0.3741
Brugia malayi	hypothetical protein	0.0019	0.0172	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0453	0.0677
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0081	0.1383	0.2068
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.4996	0.4996
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0023	0.0251	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0106	0.1869	0.1869
Brugia malayi	beta-lactamase	0.0042	0.0621	0.1243
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0621	0.0779
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0024	0.0283	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1431	0.214
Leishmania major	hypothetical protein, conserved	0.0042	0.0621	0.3134
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0024	0.0283	0.0266
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0084	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0621	0.0929
Brugia malayi	beta-lactamase family protein	0.0042	0.0621	0.1243
Loa Loa (eye worm)	DNA-binding protein D-ETS-3	0.0012	0.0044	0.0065
Mycobacterium ulcerans	lipase LipD	0.0042	0.0621	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0621	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0044	0.0065
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0621	0.0779
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0621	0.2947
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0106	0.1869	0.2795
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0621	1
Brugia malayi	Importin beta-1 subunit	0.0033	0.0453	0.0907
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0621	0.0779
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0283	0.0423
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0621	0.2947
Trichomonas vaginalis	esterase, putative	0.0042	0.0621	0.2947
Schistosoma mansoni	hypothetical protein	0.0013	0.0061	0.0092
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0283	0.0283
Schistosoma mansoni	hypothetical protein	0.0189	0.3474	0.5195
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0621	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0621	1
Schistosoma mansoni	elf1	0.0012	0.0044	0.0065
Echinococcus granulosus	ewsr:fli fusion protein type	0.0012	0.0044	0.0044
Onchocerca volvulus		0.0081	0.1383	0.2768
Echinococcus multilocularis	snurportin 1	0.0354	0.6687	0.6687
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0621	0.2947
Schistosoma mansoni	ran	0.0024	0.0283	0.0423
Schistosoma mansoni	ran	0.0024	0.0283	0.0423
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0621	0.0779
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0331	0.042
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0372	0.5976
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.4996	0.7471
Schistosoma mansoni	importin beta-1	0.0033	0.0453	0.0677
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0621	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.4996	1
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0012	0.0044	0.0044
Echinococcus multilocularis	neuropeptide receptor A26	0.0525	1	1
Echinococcus granulosus	neuropeptide receptor A26	0.0525	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0621	0.2947
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1193	0.1784
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0084	0.1431	0.1431
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0621	0.3134
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0084	0.1431	0.214
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.4996	0.4996
Echinococcus granulosus	ETS transcription factor Elf 5	0.0012	0.0044	0.0044
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0453	0.5449
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0084	0.1431	0.2865
Echinococcus multilocularis	ETS transcription factor Elf 5	0.0012	0.0044	0.0044
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0084	0.1431	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0083	0.1428	0.2136
Brugia malayi	MH2 domain containing protein	0.0139	0.2503	0.501
Brugia malayi	RNA, U transporter 1	0.0094	0.1641	0.3284
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0331	0.042
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0621	0.0779
Echinococcus granulosus	L aminoadipate semialdehyde	0.0081	0.1383	0.1383
Echinococcus multilocularis	ewsr:fli fusion protein type	0.0012	0.0044	0.0044
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0106	0.1869	0.1869
Echinococcus granulosus	ETS transcription factor Elf 1	0.0012	0.0044	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5 nM	Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs	ChEMBL.	23802889

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: CHEMBL1089205

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 1118698