TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.469 | Formula: C25H17NO8S
H donors: 1 H acceptors: 2 LogP: 4.96 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1c(Sc2ccc3c(c2)OCO3)c2c(n1Cc1ccc3c(c1)OCO3)cc1c(c2)OCO1
InChi: 1S/C25H17NO8S/c27-25(28)23-24(35-14-2-4-18-20(6-14)32-11-30-18)15-7-21-22(34-12-33-21)8-16(15)26(23)9-13-1-3-17-19(5-13)31-10-29-17/h1-8H,9-12H2,(H,27,28)
InChiKey: TWBVBLFAEWNYQQ-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	endothelin receptor type B	Starlite/ChEMBL	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	glycogen phosphorylase	0.0233	0.4007	0.4407
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0053	0.0465	0.0511
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0337	0.0371
Entamoeba histolytica	thymidine kinase, putative	0.0523	0.9747	1
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0795	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0262	0.4579	0.5037
Leishmania major	hypothetical protein, conserved	0.0053	0.0468	0.0328
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0795	0.0875
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0101	0.1398	1
Loa Loa (eye worm)	RNA binding protein	0.007	0.0795	0.0875
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0233	0.4007	0.4017
Echinococcus granulosus	Glycosyl transferase family 35	0.0233	0.4007	0.4007
Leishmania major	thymidine kinase, putative	0.0523	0.9747	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0233	0.4007	0.4017
Echinococcus granulosus	thymidine kinase	0.0511	0.951	0.951
Echinococcus granulosus	tar DNA binding protein	0.007	0.0795	0.0795
Brugia malayi	TAR-binding protein	0.007	0.0795	0.0875
Schistosoma mansoni	lozenge	0.0061	0.0625	0.0625
Echinococcus multilocularis	Protein lozenge	0.0061	0.0625	0.0625
Trypanosoma brucei	RNA helicase, putative	0.0082	0.103	0.0915
Mycobacterium leprae	PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE)	0.0058	0.0551	0.5
Trypanosoma cruzi	thymidine kinase, putative	0.0523	0.9747	1
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0511	0.951	0.951
Giardia lamblia	Thymidine kinase	0.0523	0.9747	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0795	0.0795
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0337	0.0337
Leishmania major	cytidine deaminase-like protein	0.0058	0.0551	0.0416
Echinococcus multilocularis	glycogen phosphorylase	0.0233	0.4007	0.4007
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0337	0.0337
Echinococcus multilocularis	cytidine deaminase	0.0058	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.049	0.9092	1
Brugia malayi	hypothetical protein	0.0035	0.0093	0.0102
Loa Loa (eye worm)	runx1	0.0061	0.0625	0.0687
Echinococcus multilocularis	survival motor neuron protein 1	0.0262	0.4579	0.4579
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0337	0.0337
Echinococcus granulosus	glycogen phosphorylase	0.0233	0.4007	0.4007
Mycobacterium ulcerans	cytidine deaminase	0.0058	0.0551	0.3203
Schistosoma mansoni	glycogen phosphorylase	0.0233	0.4007	0.4007
Brugia malayi	RNA binding protein	0.007	0.0795	0.0875
Brugia malayi	hypothetical protein	0.0262	0.4579	0.5037
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.0468	1
Schistosoma mansoni	thymidine kinase	0.0511	0.951	0.951
Trichomonas vaginalis	thymidine kinase, putative	0.0523	0.9747	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0038	0.0153	0.5
Entamoeba histolytica	glycogen phosphorylase, putative	0.0233	0.4007	0.4017
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0233	0.4007	0.4007
Onchocerca volvulus		0.0058	0.0551	0.0606
Schistosoma mansoni	hypothetical protein	0.0053	0.0465	0.0465
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0153	0.5
Echinococcus multilocularis	concentrative Na+ nucleoside cotransporter	0.037	0.6715	0.6715
Trypanosoma cruzi	cytidine deaminase-like protein, putative	0.0058	0.0551	0.0416
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0795	0.0795
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0337	0.0337
Entamoeba histolytica	cytidine deaminase, putative	0.0058	0.0551	0.0416
Echinococcus multilocularis	thymidine kinase	0.0511	0.951	0.951
Echinococcus granulosus	Na+ dependent nucleoside transporter	0.037	0.6715	0.6715
Trypanosoma brucei	cytidine deaminase	0.0058	0.0551	0.0416
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0101	0.1398	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0053	0.0468	0.0328
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0795	0.0875
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0233	0.4007	0.4407
Entamoeba histolytica	glycogen phosphorylase, putative	0.0101	0.1398	0.1298
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0153	0.0168
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0337	0.0337
Onchocerca volvulus		0.0053	0.0465	0.0511
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0337	0.0337
Trichomonas vaginalis	cytidine deaminase, putative	0.0058	0.0551	0.0416
Echinococcus multilocularis	glycogen phosphorylase	0.0233	0.4007	0.4007
Giardia lamblia	Glycogen phosphorylase	0.0233	0.4007	0.4017
Echinococcus granulosus	thymidine kinase	0.0511	0.951	0.951
Trypanosoma cruzi	thymidine kinase, putative	0.0523	0.9747	1
Giardia lamblia	Cytidine deaminase	0.0058	0.0551	0.0416
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0337	0.0337
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0795	0.0795
Onchocerca volvulus		0.0058	0.0551	0.0606
Schistosoma mansoni	ap endonuclease	0.0038	0.0153	0.0153
Brugia malayi	carbohydrate phosphorylase	0.0233	0.4007	0.4407
Chlamydia trachomatis	glycogen phosphorylase	0.0233	0.4007	0.5
Schistosoma mansoni	hypothetical protein	0.0082	0.103	0.103
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0337	0.0371
Loa Loa (eye worm)	hypothetical protein	0.049	0.9092	1
Schistosoma mansoni	hypothetical protein	0.0057	0.0541	0.0541
Trichomonas vaginalis	thymidine kinase, putative	0.0523	0.9747	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.0468	0.0328
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0153	0.0168
Schistosoma mansoni	hypothetical protein	0.0536	1	1
Schistosoma mansoni	ap endonuclease	0.0038	0.0153	0.0153
Toxoplasma gondii	cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein	0.0058	0.0551	1
Echinococcus multilocularis	geminin	0.0536	1	1
Entamoeba histolytica	glycogenphosphorylase, putative	0.0101	0.1398	0.1298
Brugia malayi	hypothetical protein	0.0053	0.0468	0.0514
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0795	0.0875
Schistosoma mansoni	hypothetical protein	0.0536	1	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0153	0.0153
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0795	0.0795
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.0468	1
Echinococcus granulosus	cytidine deaminase	0.0058	0.0551	0.0551
Echinococcus granulosus	concentrative Na nucleoside cotransporter	0.037	0.6715	0.6715
Echinococcus granulosus	survival motor neuron protein 1	0.0262	0.4579	0.4579
Mycobacterium tuberculosis	Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase)	0.0058	0.0551	0.3203
Schistosoma mansoni	glycogen phosphorylase	0.0233	0.4007	0.4007
Brugia malayi	hypothetical protein	0.049	0.9092	1
Trichomonas vaginalis	thymidine kinase, putative	0.0523	0.9747	1
Echinococcus granulosus	glycogen phosphorylase	0.0233	0.4007	0.4007
Trichomonas vaginalis	cytidine deaminase, putative	0.0058	0.0551	0.0416
Onchocerca volvulus		0.049	0.9092	1
Giardia lamblia	Deoxynucleoside kinase	0.037	0.6717	0.6842
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0468	0.0514
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.0468	0.0328
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0795	0.0795
Toxoplasma gondii	LsmAD domain-containing protein	0.0053	0.0468	0.7898
Echinococcus multilocularis	transfer RNA-Ile	0.0511	0.951	0.951
Schistosoma mansoni	survival motor neuron protein	0.0053	0.0465	0.0465
Schistosoma mansoni	glycogen phosphorylase	0.0101	0.1398	0.1398
Entamoeba histolytica	glycogen phosphorylase, putative	0.0101	0.1398	0.1298
Brugia malayi	cytidine deaminase, identical	0.0058	0.0551	0.0606
Trypanosoma cruzi	cytidine deaminase-like protein	0.0058	0.0551	0.0416
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0233	0.4007	0.4017
Plasmodium vivax	ataxin-2 like protein, putative	0.0053	0.0468	1
Trypanosoma brucei	thymidine kinase	0.0523	0.9747	1
Echinococcus multilocularis	sodium:nucleoside cotransporter 2	0.0241	0.4175	0.4175
Echinococcus granulosus	solute carrier family 28	0.037	0.6715	0.6715
Echinococcus multilocularis	solute carrier family 28	0.037	0.6715	0.6715
Echinococcus multilocularis	thymidine kinase	0.0511	0.951	0.951
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0153	0.0153

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Affinity for human endothelin A receptor expressed in Ltk cells.	ChEMBL.	No reference
IC50 (binding)	= 0.1 uM	Affinity for human endothelin A receptor expressed in Ltk cells.	ChEMBL.	No reference
IC50 (binding)	= 0.42 uM	Affinity for human endothelin B receptor expressed in CHO-K1 cells.	ChEMBL.	No reference
IC50 (binding)	= 0.42 uM	Affinity for human endothelin B receptor expressed in CHO-K1 cells.	ChEMBL.	No reference

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: CHEMBL283598

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 39022