TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.626 | Formula: C29H31NO4S
H donors: 2 H acceptors: 2 LogP: 5.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CC2CCC1CC2
InChi: 1S/C29H31NO4S/c31-23-9-3-21(4-10-23)29-28(34-26-14-11-24(32)17-27(26)35-29)20-5-12-25(13-6-20)33-16-15-30-18-19-1-7-22(30)8-2-19/h3-6,9-14,17,19,22,28-29,31-32H,1-2,7-8,15-16,18H2/t19?,22?,28-,29+/m0/s1
InChiKey: WLRPZACUIBZQLB-ICRVGQFUSA-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	estrogen receptor 2 (ER beta)	Starlite/ChEMBL	References
Homo sapiens	estrogen receptor 1	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
Loa Loa (eye worm)	hypothetical protein	estrogen receptor 2 (ER beta)	495 aa	418 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0492	0.6801	0.6648
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0342	0.351	0.32
Schistosoma mansoni	tyrosine kinase	0.0637	1	1
Schistosoma mansoni	tyrosine kinase	0.0339	0.343	0.3117
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0492	0.6801	1
Echinococcus multilocularis	insulin receptor	0.0204	0.0456	0.0145
Schistosoma mansoni	tyrosine kinase	0.0342	0.351	0.32
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0492	0.6801	0.6648
Schistosoma mansoni	tyrosine kinase	0.0339	0.343	0.3117
Leishmania major		0.0492	0.6801	0.5
Schistosoma mansoni	tyrosine kinase	0.0342	0.351	0.32
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0492	0.6801	0.6648
Echinococcus granulosus	epidermal growth factor receptor	0.0342	0.351	0.32
Toxoplasma gondii	fructose-bisphospatase II	0.0492	0.6801	1
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0492	0.6801	0.6697
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0492	0.6801	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0637	1	1
Brugia malayi	fructose-1,6-bisphosphatase	0.0492	0.6801	0.6648
Echinococcus multilocularis	epidermal growth factor receptor	0.0342	0.351	0.3299
Echinococcus multilocularis	epidermal growth factor receptor	0.0637	1	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0204	0.0456	0.0145
Echinococcus granulosus	epidermal growth factor receptor	0.0637	1	1
Schistosoma mansoni	tyrosine kinase	0.0339	0.343	0.3117
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0492	0.6801	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 nM	Binding potency for human ER alpha	ChEMBL.	15225685
IC50 (binding)	= 1.3 nM	Binding potency for human ER alpha	ChEMBL.	15225685
IC50 (functional)	= 1.6 nM	In vitro antagonistic activity against MCF-7 cells was tested using proliferation assay	ChEMBL.	15225685
IC50 (functional)	= 1.6 nM	In vitro antagonistic activity against MCF-7 cells was tested using proliferation assay	ChEMBL.	15225685
IC50 (binding)	= 52 nM	Binding potency for human ER beta	ChEMBL.	15225685
IC50 (binding)	= 52 nM	Binding potency for human ER beta	ChEMBL.	15225685
Ratio (binding)	= 40	Selectivity ratio for binding to ER beta and ER alpha receptors	ChEMBL.	15225685
Ratio (binding)	= 40	Selectivity ratio for binding to ER beta and ER alpha receptors	ChEMBL.	15225685
Uterine activity (functional)	= 33 %	Percent antagonism of estradiol effects in rat uterine tissue at 1 mg/kg	ChEMBL.	15225685
Uterine activity (functional)	= 33 %	Percent antagonism of estradiol effects in rat uterine tissue at 1 mg/kg	ChEMBL.	15225685
Uterine activity (functional)	= 66 %	Percent agonism of estradiol effects in rat uterine tissue at 1 mg/kg	ChEMBL.	15225685
Uterine activity (functional)	= 66 %	Percent agonism of estradiol effects in rat uterine tissue at 1 mg/kg	ChEMBL.	15225685

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15225685

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: CHEMBL361056

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 322816