TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.04 | Formula: C26H23ClO6S2
H donors: 2 H acceptors: 5 LogP: 4.32 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: O=S1[C@H]2C[C@@H]([C@@H]1C(=C2c1ccc(cc1C)O)c1ccc(cc1C)O)S(=O)(=O)Oc1ccccc1Cl
InChi: 1S/C26H23ClO6S2/c1-14-11-16(28)7-9-18(14)24-22-13-23(35(31,32)33-21-6-4-3-5-20(21)27)26(34(22)30)25(24)19-10-8-17(29)12-15(19)2/h3-12,22-23,26,28-29H,13H2,1-2H3/t22-,23-,26+,34?/m0/s1
InChiKey: LQNFPLOXTCFXDP-IUWAWUICSA-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
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0061	0.0523	1
Schistosoma mansoni	nuclear hormone receptor	0.0016	0.004	0.0066
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.004	0.0066
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0016	0.004	0.0066
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0016	0.004	0.0066
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0016	0.004	0.0066
Loa Loa (eye worm)	STE/STE11/MEKK2 protein kinase	0.0013	0.0003	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0016	0.004	0.0066
Echinococcus granulosus	hypothetical protein	0.0058	0.0488	0.0488
Schistosoma mansoni	vesicular amine transporter	0.005	0.0404	0.0666
Leishmania major	protein kinase, putative	0.0061	0.0523	1
Giardia lamblia	Kinase, CMGC CLK	0.0061	0.0523	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Loa Loa (eye worm)	steroid hormone receptor	0.0016	0.004	0.0066
Brugia malayi	nuclear hormone receptor	0.0016	0.004	0.0066
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0061	0.0523	1
Brugia malayi	Protein kinase domain containing protein	0.0013	0.0003	0.0005
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0061	0.0523	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.004	0.0066
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0016	0.004	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0016	0.004	0.0066
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0016	0.004	0.0066
Schistosoma mansoni	pten	0.0057	0.0479	0.079
Echinococcus multilocularis	FTZ F1 alpha	0.0016	0.004	0.0066
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0016	0.004	0.004
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0016	0.004	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0542	0.0893
Schistosoma mansoni	coup transcription factor	0.0016	0.004	0.0066
Onchocerca volvulus		0.0016	0.004	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Schistosoma mansoni	serine/threonine protein kinase	0.0577	0.6068	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0063	0.054	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Schistosoma mansoni	thyroid hormone receptor	0.0016	0.004	0.0066
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0063	0.054	0.0889
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.004	0.0066
Echinococcus multilocularis	neuroglian	0.0056	0.0471	0.0775
Schistosoma mansoni	cell adhesion molecule	0.0057	0.0476	0.0784
Schistosoma mansoni	atypical protein kinase C	0.0013	0.0003	0.0005
Echinococcus granulosus	cyclin g associated kinase	0.0577	0.6068	0.6068
Onchocerca volvulus	Bile acid receptor homolog	0.0016	0.004	1
Echinococcus multilocularis	roundabout 2	0.0063	0.0542	0.0893
Onchocerca volvulus		0.0013	0.0003	0.0724
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0542	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0488	0.0805
Schistosoma mansoni	tensin	0.0057	0.0479	0.079
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0061	0.0523	0.0863
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0057	0.0479	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0016	0.004	0.0066
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0061	0.0523	0.5
Leishmania major	protein kinase, putative	0.0061	0.0523	1
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.0523	0.0863
Brugia malayi	photoreceptor-specific nuclear receptor	0.0016	0.004	0.0066
Loa Loa (eye worm)	NAK/GAK protein kinase	0.0577	0.6068	1
Echinococcus granulosus	defective proboscis extension response	0.005	0.0404	0.0404
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0016	0.004	0.0066
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0016	0.0035	0.0058
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0016	0.004	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Schistosoma mansoni	RAR-like nuclear receptor	0.0016	0.004	0.0066
Brugia malayi	nuclear receptor NHR-88	0.0016	0.004	0.0066
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.004	0.004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0016	0.004	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0061	0.0523	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0016	0.004	0.0066
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.004	0.0066
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0016	0.004	0.0066
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.004	0.0066
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.005	0.0404	0.0666
Brugia malayi	Fibronectin type III domain containing protein	0.005	0.0404	0.0666
Brugia malayi	ecdysteroid receptor	0.0016	0.004	0.0066
Echinococcus granulosus	ecdysone induced protein 78C	0.0016	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0479	0.079
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0061	0.0523	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0016	0.004	0.0066
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0016	0.004	0.0066
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.004	0.004
Schistosoma mansoni	tyrosine kinase	0.0019	0.0064	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0476	0.0784
Echinococcus granulosus	dual specificity protein kinase clk2	0.0061	0.0523	0.0523
Echinococcus multilocularis	phosphatase and tensin	0.0057	0.0479	0.079
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.004	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0061	0.0523	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0516	0.5417	0.8926
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0016	0.004	0.0066
Brugia malayi	Protein kinase domain containing protein	0.0577	0.6068	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.005	0.0404	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0016	0.004	0.0066
Brugia malayi	Immunoglobulin I-set domain containing protein	0.005	0.0404	0.0666
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0016	0.004	0.004
Brugia malayi	daf-18 protein	0.0057	0.0479	0.079
Loa Loa (eye worm)	hypothetical protein	0.005	0.0404	0.0666
Entamoeba histolytica	hypothetical protein	0.0057	0.0479	0.5
Echinococcus granulosus	twitchin	0.006	0.0505	0.0505
Loa Loa (eye worm)	hypothetical protein	0.005	0.0404	0.0666
Entamoeba histolytica	phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative	0.0057	0.0479	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0016	0.004	0.0066
Trichomonas vaginalis	CMGC family protein kinase	0.0061	0.0523	1
Echinococcus multilocularis	cyclin g associated kinase	0.0577	0.6068	1
Brugia malayi	Steroid receptor seven-up type 2	0.0016	0.004	0.0066
Echinococcus multilocularis	Immunoglobulin	0.005	0.0404	0.0666
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0013	0.0003	0.0005
Loa Loa (eye worm)	hypothetical protein	0.005	0.0404	0.0666
Echinococcus multilocularis	Immunoglobulin	0.005	0.0404	0.0666
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.005	0.0404	0.0666
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.004	0.0066
Echinococcus multilocularis		0.0058	0.0488	0.0805
Echinococcus granulosus	roundabout 2	0.0063	0.0542	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0016	0.004	0.0066
Onchocerca volvulus	Protein ultraspiracle homolog	0.0016	0.004	1
Plasmodium falciparum	protein serine/threonine kinase-1	0.0061	0.0523	0.5
Echinococcus granulosus	Immunoglobulin	0.005	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.005	0.0404	0.0666
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.004	0.0066
Echinococcus multilocularis	ecdysone induced protein 78C	0.0016	0.004	0.0066
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.004	0.0066
Brugia malayi	Protein kinase domain containing protein	0.0061	0.0523	0.0863
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.0523	0.0863
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0016	0.004	0.0066
Brugia malayi	steroid hormone receptor	0.0016	0.004	0.0066
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0057	0.0476	0.0476
Schistosoma mansoni	nephrin	0.0056	0.0471	0.0775
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.004	0.0066
Echinococcus granulosus	neuroglian	0.0056	0.0471	0.0471
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0016	0.004	0.0066
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0016	0.004	0.0066
Echinococcus granulosus	phosphatase and tensin	0.0057	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.005	0.0404	0.0666
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0016	0.004	0.0066
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0061	0.0523	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0016	0.004	0.0066
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0016	0.004	0.0066
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0016	0.004	0.004
Schistosoma mansoni	thyroid hormone receptor	0.0016	0.004	0.0066
Brugia malayi	hypothetical protein	0.005	0.0404	0.0666
Plasmodium vivax	serine/threonine kinase-1, putative	0.0061	0.0523	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0016	0.004	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.004	0.0066
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0016	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.005	0.0404	0.0666
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0016	0.004	0.004
Echinococcus granulosus	FTZ F1 alpha	0.0016	0.004	0.004

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 46 %	Agonist activity at human ERbeta expressed in HepG2 cells up to 10'-5 M after 24 hrs by luciferase reporter gene assay relative to E2	ChEMBL.	22283328
Activity (functional)	= 73 %	Agonist activity at human ERalpha expressed in HepG2 cells up to 10'-5 M after 24 hrs by luciferase reporter gene assay relative to E2	ChEMBL.	22283328
EC50 (functional)	= 2.8 nM	Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay	ChEMBL.	22283328
EC50 (functional)	= 160 nM	Agonist activity at human ERbeta expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay	ChEMBL.	22283328
RBA (binding)	= 0.227 %	Displacement of [3H]estradiol from human ERbeta after 18 to 24 hrs	ChEMBL.	22283328
RBA (binding)	= 2.49 %	Displacement of [3H]estradiol from human ERalpha after 18 to 24 hrs	ChEMBL.	22283328

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: CHEMBL2031521

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 1656466