TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.429 | Formula: C20H21NaO11S
H donors: 6 H acceptors: 8 LogP: 0.39 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)O.[Na+]
InChi: 1S/C20H22O11S.Na/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11;/h1-9,16-25H,10H2,(H,26,27,28);/q;+1/p-1/b2-1-;/t16-,17-,18-,19-,20-;/m1./s1
InChiKey: CIKBJYXODHMNRE-LLQQIDOTSA-M

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 multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0143	0.0135
Echinococcus granulosus	GPCR family 2	0.0016	0.0143	0.0143
Loa Loa (eye worm)	thymidylate synthase	0.0157	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0081	0.4697	1
Schistosoma mansoni	hypothetical protein	0.0035	0.1445	0.1445
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0157	1	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.2567	0.2567
Echinococcus multilocularis	thymidylate synthase	0.0157	1	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0081	0.4697	0.4697
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0014	0.0008	0.0008
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0143	0.0143
Schistosoma mansoni	hypothetical protein	0.0016	0.0143	0.0143
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.2567	0.2561
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0143	0.0143
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0081	0.4697	0.4697
Brugia malayi	hypothetical protein	0.0064	0.3513	0.3513
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0157	1	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1471	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0152	0.9649	0.9648
Entamoeba histolytica	hypothetical protein	0.0035	0.1471	0.5
Brugia malayi	hypothetical protein	0.0075	0.4244	0.4244
Schistosoma mansoni	hypothetical protein	0.0035	0.1471	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0071	0.3951	0.3946
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0081	0.4697	0.4697
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0143	0.0143
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.4037	0.4037
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0081	0.4697	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.9649	0.9648
Echinococcus multilocularis	muscleblind protein 1	0.0152	0.9649	0.9649
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0081	0.4697	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0143	0.0143
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.2567	0.2567
Brugia malayi	Muscleblind-like protein	0.0152	0.9649	0.9649
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1445	0.1445
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0157	1	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0157	1	0.5
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0157	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1471	0.1471
Schistosoma mansoni	hypothetical protein	0.0016	0.0143	0.0143
Entamoeba histolytica	hypothetical protein	0.0035	0.1471	0.5
Brugia malayi	hypothetical protein	0.0035	0.1471	0.1471
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0082	0.4741	0.4741
Brugia malayi	bZIP transcription factor family protein	0.0082	0.4741	0.4741
Entamoeba histolytica	hypothetical protein	0.0035	0.1471	0.5
Onchocerca volvulus		0.0157	1	1
Echinococcus granulosus	Ankyrin	0.0014	0.0008	0.0008
Echinococcus granulosus	jun protein	0.0082	0.4741	0.4741
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0157	1	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0081	0.4697	0.4697
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0143	0.0143
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.4037	0.4037
Entamoeba histolytica	hypothetical protein	0.0035	0.1471	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0143	0.0143
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0143	0.0135
Echinococcus granulosus	thymidylate synthase	0.0157	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0157	1	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0143	0.0143
Echinococcus multilocularis	Ankyrin	0.0014	0.0008	0.0008
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0082	0.4741	0.4741
Schistosoma mansoni	hypothetical protein	0.0067	0.367	0.367
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0157	1	0.5
Echinococcus granulosus	muscleblind protein	0.0152	0.9649	0.9649
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1471	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1445	0.1438
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2567	0.2561
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0081	0.4697	1
Schistosoma mansoni	jun-related protein	0.0067	0.367	0.367
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0157	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.4697	0.4693
Loa Loa (eye worm)	hypothetical protein	0.008	0.4584	0.458
Mycobacterium ulcerans	thymidylate synthase	0.0157	1	0.5
Echinococcus multilocularis	muscleblind protein	0.0152	0.9649	0.9649
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0081	0.4697	0.5
Echinococcus multilocularis	jun protein	0.0082	0.4741	0.4741

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antifungal activity against Candida albicans	ChEMBL.	11076555
Activity (functional)		Antifungal activity against Cryptococcus neoformans	ChEMBL.	11076555

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: CHEMBL487592

Bibliographic References

No literature references available for this target.

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Detailed information for compound 987658