TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 670.675 | Formula: C35H39FO12
H donors: 1 H acceptors: 2 LogP: 3.86 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: FCCOCCOCCOCCOc1cc(cc(c1OC)OC)CC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(cc1)OC
InChi: 1S/C35H39FO12/c1-39-26-7-5-25(6-8-26)35(38)27(32(34(37)48-35)24-4-9-28-29(21-24)47-22-46-28)18-23-19-30(40-2)33(41-3)31(20-23)45-17-16-44-15-14-43-13-12-42-11-10-36/h4-9,19-21,38H,10-18,22H2,1-3H3
InChiKey: NKOJYTIBYBSFJN-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
Mus musculus	endothelin receptor type A	Starlite/ChEMBL	References
Mus musculus	endothelin receptor type B	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0189	0.0081	0.005
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1558	0.356	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0189	0.0081	0.005
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0189	0.0081	0.005
Onchocerca volvulus		0.1558	0.356	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1558	0.356	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Brugia malayi	hypothetical protein	0.0179	0.0056	0.0026
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Schistosoma mansoni	protein tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0189	0.0081	0.005
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1558	0.356	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Schistosoma mansoni	pcd6 interacting protein-related	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0179	0.0056	0.0026
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0189	0.0081	0.005
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0189	0.0081	0.005
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1558	0.356	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Onchocerca volvulus		0.0179	0.0056	0.0159
Onchocerca volvulus		0.0179	0.0056	0.0159
Brugia malayi	Protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0189	0.0081	0.005
Onchocerca volvulus	4.1 G protein, putative homolog	0.0179	0.0056	0.0159
Onchocerca volvulus		0.0179	0.0056	0.0159
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1558	0.356	1
Onchocerca volvulus		0.0179	0.0056	0.0159
Onchocerca volvulus		0.0365	0.0528	0.1484
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1558	0.356	1
Onchocerca volvulus		0.0179	0.0056	0.0159
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0189	0.0081	0.005
Onchocerca volvulus		0.0179	0.0056	0.0159
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Brugia malayi	hypothetical protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.1078	0.2339	0.5
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Leishmania major	hypothetical protein, conserved	0.048	0.0821	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0179	0.0056	0.0026
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.048	0.0821	0.2182
Onchocerca volvulus		0.0179	0.0056	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0179	0.0056	0.0026
Echinococcus multilocularis		0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0179	0.0056	0.0026
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.048	0.0821	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0327	0.0432	0.0403
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0189	0.0081	0.005
Schistosoma mansoni	protein tyrosine phosphatase	0.0189	0.0081	0.005
Onchocerca volvulus		0.0179	0.0056	0.0159
Schistosoma mansoni	protein tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0365	0.0528	0.05
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1558	0.356	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.048	0.0821	0.2182
Onchocerca volvulus		0.0179	0.0056	0.0159
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0189	0.0081	0.005
Brugia malayi	hypothetical protein	0.0179	0.0056	0.0026
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0179	0.0056	0.0026
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0179	0.0056	0.0026
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0179	0.0056	0.0026
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0189	0.0081	0.005
Onchocerca volvulus		0.0169	0.003	0.0085
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Echinococcus multilocularis	hypothetical protein	0.0179	0.0056	0.0026
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0179	0.0056	0.0026
Trypanosoma cruzi	hypothetical protein, conserved	0.048	0.0821	1
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0179	0.0056	0.0026
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0189	0.0081	0.005
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.1558	0.356	0.354
Onchocerca volvulus		0.0169	0.003	0.0085
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0179	0.0056	0.0026
Brugia malayi	hypothetical protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0179	0.0056	0.0026
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1558	0.356	0.354
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1558	0.356	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1558	0.356	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0365	0.0528	0.05
Brugia malayi	Protein-tyrosine phosphatase 1	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0189	0.0081	0.005
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0179	0.0056	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Trypanosoma cruzi	hypothetical protein, conserved	0.048	0.0821	1
Onchocerca volvulus		0.0179	0.0056	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0179	0.0056	0.0026
Brugia malayi	Protein-tyrosine phosphatase	0.0337	0.0456	0.0427
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Schistosoma mansoni	hypothetical protein	0.0365	0.0528	0.05
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0179	0.0056	0.0026
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0179	0.0056	0.0026
Onchocerca volvulus		0.0179	0.0056	0.0159
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0189	0.0081	0.005
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0056	0.0026
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1558	0.356	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0179	0.0056	0.0026
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0189	0.0081	0.005
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0189	0.0081	0.005
Brugia malayi	hypothetical protein	0.0179	0.0056	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.4 nM	Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting	ChEMBL.	21275367
Ki (binding)	= 418 nM	Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting	ChEMBL.	21275367

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: CHEMBL1672880

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 1505493