TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 594.627 | Formula: C28H34O12S
H donors: 6 H acceptors: 8 LogP: 1.81 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)OC(=O)c2ccc(cc2)C)O)[C@@H]([C@H]([C@H]1O)OC(=O)c1ccc(cc1)C)O
InChi: 1S/C28H34O12S/c1-13-3-7-15(8-4-13)25(35)39-23-19(31)17(11-29)37-27(21(23)33)41-28-22(34)24(20(32)18(12-30)38-28)40-26(36)16-9-5-14(2)6-10-16/h3-10,17-24,27-34H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+/m1/s1
InChiKey: IQKFGMUEGWYWOH-HBLHJJHFSA-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	lectin, galactoside-binding, soluble, 9B	Starlite/ChEMBL	References
Homo sapiens	lectin, galactoside-binding, soluble, 1	Starlite/ChEMBL	References
Homo sapiens	lectin, galactoside-binding, soluble, 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium vivax	hypothetical protein, conserved	lectin, galactoside-binding, soluble, 3	200 aa	177 aa	26.6 %
Brugia malayi	Galactoside-binding lectin family protein	lectin, galactoside-binding, soluble, 1	135 aa	124 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	segment polarity protein dishevelled	0.001	0.0146	0.0204
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0744	0.0744
Brugia malayi	galectin	0.0144	0.7191	0.7191
Schistosoma mansoni	dep domain containing protein	0.001	0.0146	0.0204
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0144	0.7191	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0744	1
Brugia malayi	Galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0744	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Brugia malayi	DIX domain containing protein	0.001	0.0146	0.0146
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Loa Loa (eye worm)	galectin	0.0144	0.7191	0.7191
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0744	1
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0744	0.5
Brugia malayi	galectin	0.0144	0.7191	0.7191
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0744	0.1035
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Schistosoma mansoni	regulator of G protein signaling	0.001	0.0146	0.0204
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0744	1
Echinococcus granulosus	regulator of G protein signaling 7	0.001	0.0146	0.0204
Brugia malayi	regulator of G-protein signaling egl-10	0.001	0.0146	0.0146
Leishmania major	DNA polymerase eta, putative	0.0021	0.0744	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0146	0.0146
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0744	0.1035
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.001	0.0146	0.0204
Echinococcus multilocularis	regulator of G protein signaling 7	0.001	0.0146	0.0204
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0744	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.001	0.0146	0.0204
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0744	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Schistosoma mansoni	dishevelled	0.001	0.0146	0.0204
Echinococcus granulosus	dna polymerase eta	0.0021	0.0744	0.1035
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0744	1
Echinococcus granulosus	segment polarity protein dishevelled	0.001	0.0146	0.0204
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0744	0.5
Brugia malayi	Galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0744	0.5
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0744	0.1035
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0744	0.1035
Loa Loa (eye worm)	hypothetical protein	0.001	0.0146	0.0146
Brugia malayi	Galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0744	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0744	0.0744
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0744	1
Loa Loa (eye worm)	hypothetical protein	0.0198	1	1
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0144	0.7191	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0744	0.0744
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0198	1	1
Onchocerca volvulus	Galectin homolog	0.0144	0.7191	0.7191
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.001	0.0146	0.0146
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0744	0.1035
Onchocerca volvulus	Galectin homolog	0.0144	0.7191	0.7191
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.7191	0.7191
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0744	0.1035
Echinococcus granulosus	regulator of G protein signaling 7	0.001	0.0146	0.0204
Trypanosoma brucei	unspecified product	0.0021	0.0744	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0744	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0744	1
Brugia malayi	Galactoside-binding lectin family protein	0.0144	0.7191	0.7191
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0744	1
Onchocerca volvulus		0.001	0.0146	0.0146
Echinococcus granulosus	Pleckstrin G protein interacting region	0.001	0.0146	0.0204
Schistosoma mansoni	galectin	0.0144	0.7191	1
Brugia malayi	hypothetical protein	0.001	0.0146	0.0146
Loa Loa (eye worm)	DIX domain-containing protein	0.001	0.0146	0.0146
Brugia malayi	hypothetical protein	0.001	0.0146	0.0146
Schistosoma mansoni	dishevelled	0.001	0.0146	0.0204
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0744	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.001	0.0146	0.0146
Toxoplasma gondii	hypothetical protein	0.001	0.0146	0.5
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.001	0.0146	0.0204
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0744	1
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.001	0.0146	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.001	0.0146	0.0146
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0744	0.1035
Loa Loa (eye worm)	hypothetical protein	0.001	0.0146	0.0146
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0744	0.0744
Echinococcus multilocularis	regulator of G protein signaling 7	0.001	0.0146	0.0204
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0744	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0744	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.001	0.0146	0.0204
Schistosoma mansoni	z-protein (S1r protein)	0.001	0.0146	0.0204
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0744	0.1035
Loa Loa (eye worm)	galectin	0.0144	0.7191	0.7191
Loa Loa (eye worm)	hypothetical protein	0.0144	0.7191	0.7191
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0744	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.7191	0.7191

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 3.6 uM	Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay	ChEMBL.	19053747
Kd (binding)	= 10.3 uM	Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay	ChEMBL.	19053747
Kd (binding)	= 15 uM	Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay	ChEMBL.	19053747
Kd (binding)	= 135 uM	Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polarization assay	ChEMBL.	19053747
Kd (binding)	= 190 uM	Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay	ChEMBL.	19053747

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: CHEMBL505576

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 1005422