TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.483 | Formula: C25H28O11
H donors: 6 H acceptors: 7 LogP: 0.89 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChi: 1S/C25H28O11/c1-33-19-12-14(3-2-10-26)5-8-18(19)35-25-24(32)23(31)22(30)20(36-25)13-34-21(29)9-6-15-4-7-16(27)17(28)11-15/h2-9,11-12,20,22-28,30-32H,10,13H2,1H3/b3-2+,9-6+/t20-,22-,23+,24-,25-/m1/s1
InChiKey: OVXNLDIJUODSJZ-WNTHUPNMSA-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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.3767	0.5
Brugia malayi	Cytochrome P450 family protein	0.0028	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.4028	0.042
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.4028	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.4028	0.042
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.4028	0.1656
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.4028	1
Trypanosoma brucei	cytochrome P450, putative	0.0028	1	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.4028	1
Trypanosoma cruzi	cytochrome P450, putative	0.0028	1	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.4028	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.4028	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.4028	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Echinococcus granulosus	dna polymerase kappa	0.0019	0.4028	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.4028	0.4028
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.4028	0.042
Echinococcus multilocularis	dna polymerase eta	0.0019	0.4028	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.4028	0.042
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.3767	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.4028	0.042
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.4028	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.4028	0.042
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.4028	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.4028	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Leishmania major	DNA polymerase eta, putative	0.0019	0.4028	0.042
Loa Loa (eye worm)	CYP4Cod1	0.0028	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.4028	0.1656
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Leishmania major	cytochrome p450-like protein	0.0028	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.4028	0.042
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.4028	0.4028
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.4028	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.4028	0.042
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0028	1	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.4028	0.042
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.4028	0.4028
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.4028	0.042
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.3767	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.4028	0.042
Schistosoma mansoni	DNA polymerase eta	0.0019	0.4028	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.4028	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.4028	0.4028
Trypanosoma cruzi	cytochrome P450, putative	0.0028	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.3767	0.1291
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.4028	1
Trypanosoma brucei	unspecified product	0.0019	0.4028	0.4028
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.3767	0.3767
Toxoplasma gondii	exonuclease III APE	0.0019	0.3767	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.4028	0.4028
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.3767	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	< 0.1 uM	Antiestrogenic activity in human T47D cells assessed as drug level causing inhibition of 100 pM E2-enhanced cell proliferation to level equivalent to 50 pM E2 after 96 hrs by alamar blue assay	ChEMBL.	19943620
Activity (functional)	< 0.1 uM	Antiestrogenic activity in human T47D cells assessed as drug level causing inhibition of 100 pM E2-enhanced cell proliferation to level equivalent to 10 pM E2 after 96 hrs by alamar blue assay	ChEMBL.	19943620
Activity (functional)	= 4 uM	Antiestrogenic activity in human MCF7 cells assessed as drug level causing inhibition of 100 pM E2-enhanced cell proliferation to level equivalent to 50 pM E2 after 96 hrs by alamar blue assay	ChEMBL.	19943620
Activity (functional)	= 4 uM	Antiestrogenic activity in human MCF7 cells assessed as drug level causing inhibition of 100 pM E2-enhanced cell proliferation to level equivalent to 10 pM E2 after 96 hrs by alamar blue assay	ChEMBL.	19943620
Activity (functional)	= 5 uM	Antiestrogenic activity in human MCF7 cells assessed as drug level causing inhibition of 100 pM E2-enhanced cell proliferation to level equivalent to 1 pM E2 after 96 hrs by alamar blue assay	ChEMBL.	19943620
Activity (functional)	> 100 uM	Antiestrogenic activity in human T47D cells assessed as drug level causing inhibition of 100 pM E2-enhanced cell proliferation to level equivalent to 1 pM E2 after 96 hrs by alamar blue assay	ChEMBL.	19943620
Inhibition (functional)	> 90 %	Antiestrogenic activity in human T47D cells assessed as inhibition of E2-enhanced cell proliferation at 0.1 to 100 uM after 96 hrs by alamar blue assay	ChEMBL.	19943620

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: CHEMBL1087168

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1110831