TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.455 | Formula: C25H23NO3
H donors: 3 H acceptors: 3 LogP: 5.88 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1c(cn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
InChi: 1S/C25H23NO3/c1-2-3-23-24(17-4-10-20(27)11-5-17)16-26(19-8-14-22(29)15-9-19)25(23)18-6-12-21(28)13-7-18/h4-16,27-29H,2-3H2,1H3
InChiKey: PNANBVWJRCPYJB-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	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0742	0.1964
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0742	0.1964
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0742	0.1964
Brugia malayi	conserved hypotetical protein	0.0003	0.0334	0.0884
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0007	0.0742	0.0742
Schistosoma mansoni	hypothetical protein	0	0.0000037154	0.0000037154
Echinococcus granulosus	nuclear receptor nhr 48	0.0003	0.0334	0.0335
Schistosoma mansoni	zinc finger protein	0.0003	0.0334	0.0334
Brugia malayi	nuclear hormone receptor	0.0003	0.0334	0.0884
Echinococcus multilocularis	kelch ECH associated protein 1	0.0095	0.9972	0.9972
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0007	0.0742	0.1964
Echinococcus granulosus	thyroid hormone receptor alpha	0.0003	0.0334	0.0335
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0007	0.0742	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0007	0.0742	0.0744
Schistosoma mansoni	RAR-like nuclear receptor	0.0007	0.0742	0.0742
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0007	0.0742	0.1964
Echinococcus multilocularis	kelch protein 18	0	0.0000037154	0.0000037154
Echinococcus multilocularis	kelch ECH associated protein 1	0.0095	0.9972	0.9972
Brugia malayi	nuclear hormone receptor	0.0007	0.0742	0.1964
Loa Loa (eye worm)	steroid hormone receptor	0.0007	0.0742	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0007	0.0742	0.0742
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0007	0.0742	0.0742
Schistosoma mansoni	nuclear hormone receptor	0.0003	0.0334	0.0334
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0007	0.0742	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0378	0.5088
Brugia malayi	Steroid receptor seven-up type 2	0.0007	0.0742	0.1964
Echinococcus granulosus	FTZ F1 alpha	0.0007	0.0742	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0003	0.0334	0.0334
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0007	0.0742	0.0742
Brugia malayi	Nuclear hormone receptor E75	0.0003	0.0334	0.0884
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0007	0.0742	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0003	0.0334	0.0334
Brugia malayi	ecdysone receptor	0.0003	0.0334	0.0884
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0003	0.0334	0.0335
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0007	0.0742	0.0742
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0007	0.0742	0.1964
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0003	0.0334	0.0334
Echinococcus multilocularis	ectoderm neural cortex protein 1	0	0.0000037154	0.0000037154
Schistosoma mansoni	hypothetical protein	0	0.0000037154	0.0000037154
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0007	0.0742	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0003	0.0334	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Brugia malayi	orphan nuclear receptor NR2E1	0.0003	0.0334	0.0884
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.378	0.378
Brugia malayi	nuclear hormone receptor family member odr-7	0.0003	0.0334	0.0884
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.378	0.379
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0095	0.9972	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0007	0.0742	1
Echinococcus granulosus	kelch ECH associated protein 1	0.0095	0.9972	1
Schistosoma mansoni	hypothetical protein	0.0095	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0004	0.0378	0.5088
Echinococcus granulosus	ecdysone induced protein 78C	0.0007	0.0742	0.0744
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0007	0.0742	0.0742
Schistosoma mansoni	coup transcription factor	0.0007	0.0742	0.0742
Brugia malayi	nuclear receptor NHR-88	0.0007	0.0742	0.1964
Echinococcus granulosus	kelch protein 3	0	0.0000037154	0.0000037258
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0742	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Brugia malayi	hypothetical protein	0.0004	0.0378	0.0999
Onchocerca volvulus		0.0007	0.0742	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0095	0.9972	1
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0742	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0378	0.5088
Schistosoma mansoni	retinoic acid receptor RXR	0.0007	0.0742	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0007	0.0742	1
Entamoeba histolytica	hypothetical protein	0.0036	0.378	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0742	0.1964
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0742	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0378	0.5088
Schistosoma mansoni	hypothetical protein	0	0.0000037154	0.0000037154
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0007	0.0742	0.0742
Brugia malayi	nuclear receptor NHR-88	0.0003	0.0334	0.0884
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0003	0.0334	0.0884
Brugia malayi	nuclear receptor RXR	0.0004	0.0378	0.0999
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0742	0.1964
Echinococcus granulosus	ectoderm neural cortex protein 1	0	0.0000037154	0.0000037258
Schistosoma mansoni	hypothetical protein	0	0.0000037154	0.0000037154
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0007	0.0742	0.0742
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0007	0.0742	0.0744
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0004	0.0378	0.0378
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Brugia malayi	hypothetical protein	0.0036	0.378	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0003	0.0334	0.0884
Brugia malayi	steroid hormone receptor	0.0007	0.0742	0.1964
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0007	0.0742	0.0742
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0007	0.0742	0.0742
Echinococcus multilocularis	kelch protein 3	0	0.0000037154	0.0000037154
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0007	0.0742	1
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0007	0.0742	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Brugia malayi	nuclear receptor RXR	0.0003	0.0334	0.0884
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0003	0.0334	0.4499
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0003	0.0334	0.0334
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0007	0.0742	0.0744
Schistosoma mansoni	nuclear hormone receptor	0.0003	0.0334	0.0334
Entamoeba histolytica	hypothetical protein	0.0036	0.378	0.5
Echinococcus multilocularis	nuclear receptor nhr 48	0.0003	0.0334	0.0334
Echinococcus granulosus	kelch protein 18	0	0.0000037154	0.0000037258
Brugia malayi	nuclear receptor NHR-67	0.0003	0.0334	0.0884
Brugia malayi	Nuclear hormone receptor E75	0.0003	0.0334	0.0884
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Brugia malayi	ecdysteroid receptor	0.0007	0.0742	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Schistosoma mansoni	nuclear receptor	0.0003	0.0334	0.0334
Onchocerca volvulus	Protein ultraspiracle homolog	0.0007	0.0742	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0007	0.0742	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0378	0.5088
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0004	0.0378	0.0379
Entamoeba histolytica	hypothetical protein	0.0036	0.378	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.378	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0004	0.0378	0.0999
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0742	0.0742
Brugia malayi	Nuclear hormone receptor-like 1	0.0004	0.0378	0.0999
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0003	0.0334	0.0334
Brugia malayi	hypothetical protein	0.0003	0.0334	0.0884
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0007	0.0742	0.0744
Brugia malayi	tailless protein	0.0003	0.0334	0.0884
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0007	0.0742	0.0742
Echinococcus multilocularis	FTZ F1 alpha	0.0007	0.0742	0.0742
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0003	0.0334	0.0335
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0003	0.0334	0.4499
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.378	0.378
Onchocerca volvulus	Bile acid receptor homolog	0.0007	0.0742	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0742	0.0742
Loa Loa (eye worm)	nuclear hormone receptor	0.0003	0.0334	0.4499
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0007	0.0742	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0003	0.0334	0.0335
Brugia malayi	hypothetical protein	0.0003	0.0334	0.0884
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0742	0.0742
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0003	0.0334	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Echinococcus multilocularis	kelch protein 12	0	0.0000037154	0.0000037154
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0004	0.0378	0.0378
Loa Loa (eye worm)	DR-78	0.0003	0.0334	0.4499
Brugia malayi	Nuclear hormone receptor-like 1	0.0007	0.0742	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0004	0.0378	0.5088
Echinococcus granulosus	kelch protein 12	0	0.0000037154	0.0000037258
Schistosoma mansoni	nuclear receptor	0.0003	0.0334	0.0334
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0003	0.0334	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0742	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0742	0.0744
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0007	0.0742	0.1964
Schistosoma mansoni	nuclear hormone receptor	0.0007	0.0742	0.0742
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0007	0.0742	0.1964
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0007	0.0742	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0007	0.0742	0.1964
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0334	0.4499
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0007	0.0742	0.0742
Schistosoma mansoni	nuclear receptor nhr-48	0.0003	0.0334	0.0334
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0007	0.0742	1
Brugia malayi	hypothetical protein	0.0004	0.0378	0.0999
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0004	0.0378	0.0378
Schistosoma mansoni	hypothetical protein	0.0036	0.378	0.378

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 1.6 nM	Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control	ChEMBL.	23043242
EC50 (binding)	= 70 nM	Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control	ChEMBL.	23043242
Intrinsic activity (binding)	= 0 %	Intrinsic activation of human ERbeta expressed in human U2-OS cells at 1 uM by luciferase reporter gene assay relative to untreated control	ChEMBL.	23043242
Intrinsic activity (binding)	= 99 %	Intrinsic activation of ERalpha in human MCF7/2a cells at 1 uM by luciferase reporter gene assay relative to untreated control	ChEMBL.	23043242
Intrinsic activity (binding)	= 111 %	Intrinsic activation of human ERalpha expressed in human U2-OS cells at 1 uM by luciferase reporter gene assay relative to untreated control	ChEMBL.	23043242
RBA (binding)	< 0.01 %	Displacement of [3H]E2 from human recombinant ERbeta ligand binding domain by hydroxylapatite assay relative to untreated control	ChEMBL.	23043242
RBA (binding)	= 1.85 %	Displacement of [3H]E2 from human recombinant ERalpha ligand binding domain by hydroxylapatite assay relative to untreated control	ChEMBL.	23043242

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: CHEMBL2178794

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 1718709