TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 308.35 | Formula: C15H16O5S
H donors: 4 H acceptors: 4 LogP: 1.26 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Sc1ccc(c2c1cccc2)O
InChi: 1S/C15H16O5S/c16-10-5-6-12(9-4-2-1-3-8(9)10)21-15-14(19)13(18)11(17)7-20-15/h1-6,11,13-19H,7H2/t11-,13+,14-,15+/m1/s1
InChiKey: ISPCMMKWPPTBIG-BEAPCOKYSA-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
Leishmania major	eukaryotic translation initiation factor-like	0.0139	0.1667	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Echinococcus granulosus	lysosomal alpha glucosidase	0.0697	0.9122	0.912
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0762	1	1
Echinococcus granulosus	lamin dm0	0.0027	0.0166	0.0136
Giardia lamblia	Hypothetical protein	0.0017	0.003	0.5
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0139	0.1667	0.1526
Loa Loa (eye worm)	alpha-L-fucosidase	0.0762	1	1
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0067	0.0703	0.4112
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0139	0.1667	0.1526
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0067	0.0703	0.1583
Giardia lamblia	Translation elongation factor	0.0017	0.003	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0697	0.9122	0.9108
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0139	0.1667	0.3851
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E type 3	0.0017	0.003	0.003
Onchocerca volvulus		0.0027	0.0166	0.0224
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0067	0.0703	0.4112
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0067	0.0703	0.1583
Onchocerca volvulus		0.0468	0.6067	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0067	0.0703	0.4112
Brugia malayi	Eukaryotic translation initiation factor 4E type 3, putative	0.0017	0.003	0.003
Leishmania major	glycosyl hydrolase-like protein	0.0067	0.0703	0.4112
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Brugia malayi	intermediate filament protein	0.0027	0.0166	0.0166
Brugia malayi	translation initiation factor 4E	0.0139	0.1667	0.1667
Giardia lamblia	hypothetical protein	0.0017	0.003	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0067	0.0703	0.1583
Echinococcus granulosus	lamin	0.0027	0.0166	0.0136
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0067	0.0703	0.0703
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0067	0.0703	0.1114
Leishmania major	alpha glucosidase II subunit, putative	0.0067	0.0703	0.4112
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0166	0.0166
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0166	0.0166
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0334	0.428	1
Schistosoma mansoni	alpha glucosidase	0.0067	0.0703	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0703	0.0703
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0166	0.0166
Echinococcus granulosus	intermediate filament protein	0.0027	0.0166	0.0136
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0067	0.0703	0.4112
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0334	0.428	1
Schistosoma mansoni	alpha-l-fucosidase	0.0762	1	1
Leishmania major	eukaryotic translation initiation factor-like protein	0.0139	0.1667	1
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0139	0.1667	1
Trypanosoma brucei	glucosidase, putative	0.0067	0.0703	0.4112
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0067	0.0703	0.0547
Plasmodium falciparum	eukaryotic translation initiation factor 4E	0.0017	0.003	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0067	0.0703	0.0703
Echinococcus granulosus	neutral alpha glucosidase AB	0.0067	0.0703	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0159	0.0159
Mycobacterium tuberculosis	Arylamine N-acetyltransferase Nat (arylamine acetylase)	0.0625	0.8168	0.5
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0139	0.1667	1
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0139	0.1667	1
Plasmodium vivax	translation initiation factor 4E, putative	0.0017	0.003	0.5
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0139	0.1667	1
Brugia malayi	eukaryotic translation initiation factor 4E-1	0.0017	0.003	0.003
Schistosoma mansoni	alpha-glucosidase	0.0697	0.9122	0.9108
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0067	0.0703	0.0703
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0067	0.0703	0.4112
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0067	0.0703	0.1583
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0762	1	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0067	0.0703	0.1583
Loa Loa (eye worm)	translation initiation factor 4E	0.0139	0.1667	0.1667
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0697	0.9122	0.9122
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0697	0.9122	0.9122
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0139	0.1667	1
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0067	0.0703	0.4112
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0067	0.0703	0.1583
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0139	0.1667	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0166	0.0166
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0067	0.0703	0.4112
Plasmodium falciparum	eukaryotic translation initiation factor 4E, putative	0.0017	0.003	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.0703	0.4112
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0139	0.1667	1
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0139	0.1667	0.3851
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.0703	0.4112
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0139	0.1667	0.1641
Giardia lamblia	Hypothetical protein	0.0017	0.003	0.5
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0139	0.1667	0.3851
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0067	0.0703	0.1583
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Schistosoma mansoni	alpha-glucosidase	0.0697	0.9122	0.9108
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0697	0.9122	0.9108
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0139	0.1667	0.3851
Plasmodium vivax	hypothetical protein, conserved	0.0017	0.003	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0067	0.0703	0.1583
Onchocerca volvulus		0.0027	0.0166	0.0224
Mycobacterium ulcerans	alpha-L-fucosidase	0.0762	1	1
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E-1	0.0017	0.003	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (ADMET)	= 130 uM	Antiproliferative activity against human HFL1 cells after 96 hrs by crystal violet method	ChEMBL.	17512203
ED50 (ADMET)	= 130 uM	Antiproliferative activity against human HFL1 cells after 96 hrs by crystal violet method	ChEMBL.	17512203
ED50 (functional)	= 160 uM	Antiproliferative activity against human T24 cells after 96 hrs by crystal violet method	ChEMBL.	17512203
ED50 (functional)	= 160 uM	Antiproliferative activity against human T24 cells after 96 hrs by crystal violet method	ChEMBL.	17512203

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 445469