TDR Targets

Basic information

Technical information

TDR Targets ID: 1642824
Name: 1-[[5-methoxy-2-methylsulfanyl-4-(thiolan-1-i um-1-ylmethyl)phenyl]methyl]thiolan-1-ium
MW: 356.609 | Formula: C18H28OS3++
H donors: 0 H acceptors: 0 LogP: 4.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C[S+]2CCCC2)c(cc1C[S+]1CCCC1)SC
InChi: 1S/C18H28OS3/c1-19-17-11-16(14-22-9-5-6-10-22)18(20-2)12-15(17)13-21-7-3-4-8-21/h11-12H,3-10,13-14H2,1-2H3/q+2
InChiKey: SHDCVEWKXMZAJE-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

1-[[5-methoxy-2-methylsulfanyl-4-(tetrahydrothiophen-1-ium-1-ylmethyl)phenyl]methyl]tetrahydrothiophen-1-ium
1-[[5-methoxy-2-(methylthio)-4-(1-tetrahydrothiophen-1-iumylmethyl)phenyl]methyl]tetrahydrothiophen-1-ium
1-[5-methoxy-2-(methylthio)-4-(tetrahydrothiophen-1-ium-1-ylmethyl)benzyl]tetrahydrothiophen-1-ium
AIDS157387
NSC639349 (DICHLORIDE SALT)
NCI60_013028
1-(2-Methoxy-5-(methylthio)-4-(tetrahydro-1H-1lambda~4~-thien-1-ylmethyl)benzyl)tetrahydro-1H-1lambda~4~-thiophene hydrochloride
AIDS-157387

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
Echinococcus multilocularis	geminin	0.0133	0.0712	0.0655
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0242	0.155	0.842
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0714	0.5145	1
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0617	0.441	0.4588
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.0276	0.1291
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0139	0.0758	0.0704
Onchocerca volvulus	DNA ligase 3 homolog	0.017	0.0994	0.9445
Brugia malayi	hypothetical protein	0.0051	0.0087	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0276	0.0381
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0276	0.0401
Leishmania major	hypothetical protein, conserved	0.017	0.0994	1
Schistosoma mansoni	tankyrase	0.0096	0.0434	0.0452
Echinococcus granulosus	tar DNA binding protein	0.0387	0.2655	0.2696
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Mycobacterium ulcerans	hypothetical protein	0.0076	0.0276	0.1087
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.1299	0.9612	1
Brugia malayi	topoisomerase	0.0051	0.0087	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0276	0.0381
Brugia malayi	beta-lactamase	0.0076	0.0276	0.0287
Loa Loa (eye worm)	pax transcription factor protein 2	0.0177	0.1047	0.1445
Brugia malayi	WGR domain containing protein	0.1299	0.9612	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0076	0.0276	0.0381
Loa Loa (eye worm)	tnks protein	0.0096	0.0434	0.06
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Brugia malayi	Tnks protein	0.0096	0.0434	0.0452
Trypanosoma cruzi	Poly(ADP-ribose) polymerase and DNA-Ligase Zn-finger region/Zinc-finger (CX5CX6HX5H) motif containing protein, putative	0.017	0.0994	0.1815
Echinococcus granulosus	poly ADP ribose polymerase 1	0.1299	0.9612	1
Brugia malayi	P38 map kinase family protein 2	0.0139	0.0758	0.0789
Loa Loa (eye worm)	beta-lactamase	0.0076	0.0276	0.0381
Trypanosoma cruzi	hypothetical protein, conserved	0.0051	0.0087	0.0029
Schistosoma mansoni	tar DNA-binding protein	0.0387	0.2655	0.2762
Schistosoma mansoni	tar DNA-binding protein	0.0387	0.2655	0.2762
Echinococcus granulosus	beta LACTamase domain containing family member	0.0076	0.0276	0.0198
Mycobacterium leprae	Probable lipase LipE	0.0076	0.0276	0.1291
Entamoeba histolytica	zinc finger protein, putative	0.0096	0.0434	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0087	0.0121
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0051	0.0087	0.0091
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.0276	0.1291
Brugia malayi	Pax transcription factor protein 2	0.0177	0.1047	0.1089
Trypanosoma cruzi	hypothetical protein, conserved	0.0051	0.0087	0.0029
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0204	0.1255	0.1191
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0139	0.0145
Echinococcus granulosus	tankyrase	0.0096	0.0434	0.0364
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0714	0.5145	0.5353
Brugia malayi	RNA recognition motif domain containing protein	0.0387	0.2655	0.2762
Loa Loa (eye worm)	TAR-binding protein	0.0387	0.2655	0.3665
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0148	0.0827	0.1141
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0076	0.0276	0.0198
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Echinococcus multilocularis	poly (ADP ribose) polymerase	0.0298	0.1974	0.1981
Plasmodium falciparum	replication factor C subunit 1, putative	0.0051	0.0087	0.0122
Mycobacterium ulcerans	beta-lactamase	0.0076	0.0276	0.1087
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0204	0.1255	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0148	0.0827	0.0776
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0714	0.5145	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0483	0.3384	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0148	0.0827	0.086
Toxoplasma gondii	ABC1 family protein	0.0076	0.0276	0.0205
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0139	0.0192
Brugia malayi	Cytochrome P450 family protein	0.005	0.008	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0087	0.0121
Echinococcus granulosus	WGR domain containing protein	0.0404	0.2778	0.2825
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0139	0.0758	0.1046
Loa Loa (eye worm)	hypothetical protein	0.017	0.0994	0.1371
Entamoeba histolytica	hypothetical protein	0.0096	0.0434	0.0364
Echinococcus granulosus	mitogen activated protein kinase 11	0.0139	0.0758	0.0704
Echinococcus granulosus	mitogen activated protein kinase 14	0.0139	0.0758	0.0704
Onchocerca volvulus		0.0076	0.0276	0.1968
Brugia malayi	hypothetical protein	0.0049	0.0073	0.0076
Brugia malayi	DKFZp564C0469 protein	0.0051	0.0087	0.0091
Giardia lamblia	Replication factor C, subunit 1	0.0051	0.0087	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0139	0.0758	0.1351
Plasmodium vivax	hypothetical protein, conserved	0.0076	0.0276	0.1719
Trypanosoma cruzi	DNA repair protein, putative	0.017	0.0994	0.1815
Mycobacterium ulcerans	short chain dehydrogenase	0.0278	0.1824	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.005	0.008	0.011
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0087	0.0121
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Loa Loa (eye worm)	RNA binding protein	0.0387	0.2655	0.3665
Schistosoma mansoni	DNA ligase IV	0.0051	0.0087	0.0091
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.1299	0.9612	1
Brugia malayi	hypothetical protein	0.0051	0.0087	0.0091
Onchocerca volvulus		0.0076	0.0276	0.1968
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0202	0.1239	0.1209
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0139	0.0758	0.1351
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0714	0.5145	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0276	0.0381
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0204	0.1255	0.6724
Mycobacterium ulcerans	esterase/lipase LipP	0.0076	0.0276	0.1087
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0204	0.1255	0.7986
Trypanosoma brucei	hypothetical protein, conserved	0.0076	0.0276	0.0401
Brugia malayi	beta-lactamase family protein	0.0076	0.0276	0.0287
Entamoeba histolytica	hypothetical protein	0.0096	0.0434	0.0364
Entamoeba histolytica	hypothetical protein	0.0096	0.0434	0.0364
Brugia malayi	beta-lactamase family protein	0.0076	0.0276	0.0287
Trichomonas vaginalis	hypothetical protein	0.0204	0.1255	0.7986
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0242	0.155	1
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0051	0.0087	0.0029
Leishmania major	hypothetical protein, conserved	0.0076	0.0276	0.2208
Entamoeba histolytica	hypothetical protein	0.0096	0.0434	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0989	0.7245	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.0276	0.0287
Echinococcus granulosus	geminin	0.0133	0.0712	0.0655
Plasmodium vivax	replication factor C subunit 1, putative	0.0051	0.0087	0.0122
Echinococcus multilocularis	tar DNA binding protein	0.0387	0.2655	0.2696
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0148	0.0827	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0276	0.0381
Treponema pallidum	DNA ligase (lig)	0.0051	0.0087	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0387	0.2655	0.2762
Schistosoma mansoni	hypothetical protein	0.0133	0.0712	0.074
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0242	0.155	1
Brugia malayi	WGR domain containing protein	0.0714	0.5145	0.5353
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0076	0.0276	0.0287
Entamoeba histolytica	hypothetical protein	0.0202	0.1239	0.1209
Schistosoma mansoni	tar DNA-binding protein	0.0387	0.2655	0.2762
Echinococcus multilocularis	tankyrase	0.0096	0.0434	0.0364
Leishmania major	DNA repair protein, putative	0.017	0.0994	1
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0404	0.2778	0.2825
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0139	0.0758	0.1351
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0202	0.1239	0.1209
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0051	0.0087	0.0029
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.0276	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0087	0.0121
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0139	0.0758	0.0704
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0276	0.0401
Mycobacterium tuberculosis	Probable oxidoreductase	0.0278	0.1824	0.4979
Trypanosoma cruzi	FHA domain containing protein, putative	0.0051	0.0087	0.0029
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0512	0.3606	0.4977
Onchocerca volvulus		0.0076	0.0276	0.1968
Echinococcus granulosus	poly adp ribose polymerase 2	0.0714	0.5145	0.531
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0139	0.0145
Mycobacterium tuberculosis	Probable aminotransferase	0.0242	0.155	0.4097
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0087	0.0121
Trichomonas vaginalis	penicillin-binding protein, putative	0.0076	0.0276	0.1291
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Trypanosoma brucei	Poly(ADP-ribose) polymerase and DNA-Ligase Zn-finger region/Zinc-finger (CX5CX6HX5H) motif containing protein, putative	0.017	0.0994	0.1815
Onchocerca volvulus		0.0177	0.1047	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0076	0.0276	0.1291
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0204	0.1255	1
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0204	0.1255	1
Schistosoma mansoni	topbp1	0.0051	0.0087	0.0091
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0148	0.0827	0.086
Toxoplasma gondii	ATPase, AAA family protein	0.0051	0.0087	0.0015
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0148	0.0827	0.0776
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0139	0.0758	0.7441
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.1299	0.9612	1
Schistosoma mansoni	topbp1	0.0051	0.0087	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0139	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0714	0.5145	0.7102
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0073	0.0101
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0148	0.0827	0.086
Mycobacterium ulcerans	hypothetical protein	0.0242	0.155	0.842
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0276	0.0381
Schistosoma mansoni	tar DNA-binding protein	0.0387	0.2655	0.2762
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0387	0.2655	0.3665
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0087	0.0121
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0148	0.0827	0.086
Trichomonas vaginalis	esterase, putative	0.0076	0.0276	0.1291
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0204	0.1255	0.3149
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0276	0.0381
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.0276	0.1291
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0714	0.5145	0.531
Mycobacterium leprae	conserved hypothetical protein	0.0076	0.0276	0.1291
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0242	0.155	0.4097
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0204	0.1255	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0139	0.0758	0.0704
Mycobacterium ulcerans	lipase LipD	0.0076	0.0276	0.1087
Brugia malayi	Pax transcription activation domain interacting protein	0.0051	0.0087	0.0091
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0148	0.0827	0.0776
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0139	0.0758	0.0704
Onchocerca volvulus	Tankyrase homolog	0.0096	0.0434	0.3617
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0076	0.0276	0.1087
Brugia malayi	TAR-binding protein	0.0387	0.2655	0.2762
Schistosoma mansoni	hypothetical protein	0.0133	0.0712	0.074
Brugia malayi	RNA binding protein	0.0387	0.2655	0.2762
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Trypanosoma brucei	DNA repair protein, putative	0.017	0.0994	0.1815
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0434	0.2374
Schistosoma mansoni	chromosome transmission fidelity factor	0.0051	0.0087	0.0091
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0202	0.1239	0.1209

Activities

No activities found for this compound.

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: CHEMBL2009768

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 1642824