TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 364.413 | Formula: C18H20O6S
H donors: 3 H acceptors: 4 LogP: 1.38 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H](C(=C1)OCc1ccc2c(c1)ccs2)O
InChi: 1S/C18H20O6S/c1-2-23-17(21)18(22)8-13(19)16(20)14(9-18)24-10-11-3-4-15-12(7-11)5-6-25-15/h3-7,9,13,16,19-20,22H,2,8,10H2,1H3/t13-,16+,18-/m1/s1
InChiKey: JQZJIDALLGPYHF-RPVQJOFSSA-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
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0035	0.158	0.1598
Echinococcus granulosus	glycine receptor subunit beta	0.0035	0.158	0.1598
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0035	0.158	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus multilocularis	nAChR subunit	0.0035	0.158	0.1549
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0113	0.7316	0.7318
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0035	0.158	0.1392
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Brugia malayi	hypothetical protein	0.0051	0.2753	0.2647
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0415	0.0274
Echinococcus multilocularis	nAChR subunit	0.0019	0.0415	0.038
Echinococcus granulosus	glycine receptor subunit beta	0.0035	0.158	0.1598
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.2005	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0035	0.158	0.1549
Schistosoma mansoni	lamin	0.0028	0.1091	0.0891
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0035	0.158	0.1456
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Brugia malayi	Dihydrofolate reductase	0.0043	0.2225	0.2111
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0415	0.02
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.015	1	0.5
Echinococcus multilocularis	lamin	0.0028	0.1091	0.1058
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0016	0.022	0.022
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0035	0.158	0.1598
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.1091	0.1091
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.1893	0.1711
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0016	0.022	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1091	0.1091
Loa Loa (eye worm)	ACC-1 protein	0.0035	0.158	0.1581
Onchocerca volvulus		0.0028	0.1091	0.1227
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0035	0.158	0.1456
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.2273	0.6217
Brugia malayi	Cation transporter family protein	0.0035	0.158	0.1456
Echinococcus granulosus	intermediate filament protein	0.0028	0.1091	0.1091
Mycobacterium ulcerans	thymidylate synthase	0.0107	0.683	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus granulosus	dihydrofolate reductase	0.0043	0.2225	0.2266
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0035	0.158	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus multilocularis	glycine receptor subunit beta	0.0035	0.158	0.1549
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0016	0.022	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Schistosoma mansoni	lamin	0.0028	0.1091	0.0891
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0016	0.022	0.0075
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0016	0.022	0.0075
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.1091	0.096
Loa Loa (eye worm)	ACC-1 protein	0.0035	0.158	0.1581
Echinococcus multilocularis	lamin dm0	0.0028	0.1091	0.1058
Brugia malayi	excitatory GABA receptor EXP-1A	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Mycobacterium tuberculosis	Hypothetical protein	0.0051	0.2753	0.1148
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0016	0.022	0.022
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0035	0.158	0.1549
Loa Loa (eye worm)	acetyltransferase	0.015	0.9998	1
Onchocerca volvulus	Putative nachr subunit	0.0035	0.158	0.1917
Echinococcus granulosus	thymidylate synthase	0.0107	0.683	0.7036
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0016	0.022	0.0183
Brugia malayi	hypothetical protein	0.0016	0.022	0.0075
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.015	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0113	0.7316	0.7257
Echinococcus multilocularis	glycine receptor subunit beta	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0097	0.6151	0.6152
Loa Loa (eye worm)	dihydrofolate reductase	0.0043	0.2225	0.2225
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0035	0.158	0.1456
Schistosoma mansoni	dihydrofolate reductase	0.0043	0.2225	0.2051
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0035	0.158	0.1392
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0035	0.158	0.1456
Echinococcus granulosus	lamin dm0	0.0028	0.1091	0.1091
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0035	0.158	0.1598
Onchocerca volvulus		0.0035	0.158	0.1917
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0035	0.158	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0036	0.1654	0.1531
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0035	0.158	0.1456
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.015	0.9998	1
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Brugia malayi	intermediate filament protein	0.0028	0.1091	0.096
Echinococcus granulosus	nAChR subunit	0.0035	0.158	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.015	1	1
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0016	0.022	0.0075
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.1091	0.1091
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0107	0.683	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Echinococcus multilocularis	dihydrofolate reductase	0.0043	0.2225	0.2196
Echinococcus multilocularis	musashi	0.0028	0.1091	0.1058
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0035	0.158	0.1581
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0019	0.0415	0.0274
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0035	0.158	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Loa Loa (eye worm)	acetylcholine receptor protein	0.0016	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0113	0.7316	0.7318
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0035	0.158	0.1598
Brugia malayi	Cation transporter family protein	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.2273	0.6217
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0019	0.0415	0.0274
Echinococcus multilocularis	thymidylate synthase	0.0107	0.683	0.6819
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0113	0.7316	0.7257
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0035	0.158	0.1456
Brugia malayi	acetyltransferase, GNAT family protein	0.015	0.9998	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Onchocerca volvulus		0.0107	0.683	0.9314
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0107	0.683	1
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0019	0.0415	0.02
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0035	0.158	0.1456
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0036	0.1654	0.1623
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0035	0.158	0.1598
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0035	0.158	0.1581
Onchocerca volvulus		0.0035	0.158	0.1917
Brugia malayi	dihydrofolate reductase family protein	0.0043	0.2225	0.2111
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0036	0.1654	0.1675
Onchocerca volvulus		0.0113	0.7316	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0035	0.158	0.1456
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0035	0.158	0.1598
Echinococcus granulosus	nAChR subunit	0.0019	0.0415	0.0392
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0035	0.158	0.1456
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Loa Loa (eye worm)	thymidylate synthase	0.0107	0.683	0.6831
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0107	0.683	0.676
Onchocerca volvulus		0.0028	0.1091	0.1227
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0035	0.158	0.1581
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0016	0.022	0.0075
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Onchocerca volvulus		0.0035	0.158	0.1917
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1054	0.1054
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.015	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0035	0.158	0.1549
Schistosoma mansoni	neurotransmitter gated ion channel	0.0019	0.0415	0.02
Onchocerca volvulus		0.0113	0.7316	1
Brugia malayi	hypothetical protein	0.0016	0.022	0.0075
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0415	0.0274
Brugia malayi	hypothetical protein	0.0016	0.022	0.0075
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0035	0.158	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0035	0.158	0.1581
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0035	0.158	0.1598
Onchocerca volvulus		0.0019	0.0415	0.0276
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.2753	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0016	0.022	0.0075
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0016	0.022	0.0075
Onchocerca volvulus		0.0113	0.7316	1
Loa Loa (eye worm)	GABA receptor subunit	0.0019	0.0415	0.0415
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.9691	1
Onchocerca volvulus		0.0019	0.0415	0.0276
Loa Loa (eye worm)	LGC-31 protein	0.0035	0.158	0.1581
Schistosoma mansoni	nAChR subunit	0.0035	0.158	0.1392
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.2005	0.5
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0035	0.158	0.1598
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0016	0.022	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1311	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Brugia malayi	hypothetical protein	0.0016	0.022	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0035	0.158	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0037	0.0037
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0035	0.158	0.1456
Echinococcus granulosus	lamin	0.0028	0.1091	0.1091
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Schistosoma mansoni	intermediate filament proteins	0.0028	0.1091	0.0891
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.2273	0.2316
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.015	0.9998	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0035	0.158	0.1581
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0035	0.158	0.1456
Brugia malayi	hypothetical protein	0.0016	0.022	0.0075
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0035	0.158	0.1581
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0036	0.1654	0.1654
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0145	0.0145
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.1893	0.1711
Brugia malayi	Cation transporter family protein	0.0113	0.7316	0.7278
Loa Loa (eye worm)	hypothetical protein	0.0016	0.022	0.022
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0035	0.158	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0415	0.0415
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0035	0.158	0.1598
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0016	0.022	0.0189
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0035	0.158	0.1549
Brugia malayi	thymidylate synthase	0.0107	0.683	0.6784
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.015	1	1
Chlamydia trachomatis	dihydrofolate reductase	0.0043	0.2225	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 40 ug ml-1	Antimicrobial activity against Mycobacterium tuberculosis H37Rv by Microplate Alamar blue assay	ChEMBL.	21780742

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: CHEMBL1823767

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1570130