Detailed information for compound 1656467

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.491 | Formula: C26H23BrO6S2
  • H donors: 2 H acceptors: 5 LogP: 4.39 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)Oc1ccccc1Br
  • InChi: 1S/C26H23BrO6S2/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: GNYLOJWAILHUHD-IUWAWUICSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hypothetical protein 0.0062 0.0414 0.0414
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0061 0.0403 0.0403
Brugia malayi Immunoglobulin I-set domain containing protein 0.0054 0.0343 0.0343
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0068 0.0465 0.5
Schistosoma mansoni vesicular amine transporter 0.0054 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0067 0.0459 0.0459
Schistosoma mansoni nephrin 0.006 0.0399 0.0399
Entamoeba histolytica hypothetical protein 0.0117 0.089 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1181 1 1
Schistosoma mansoni tensin 0.0117 0.089 0.089
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0019 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.0054 0.0343 0.0343
Brugia malayi Fibronectin type III domain containing protein 0.0054 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0054 0.0343 0.0343
Echinococcus multilocularis cyclin g associated kinase 0.1181 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0067 0.0457 0.0457
Echinococcus granulosus phosphatase and tensin 0.0117 0.089 0.089
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0117 0.089 1
Trichomonas vaginalis pten, drome, putative 0.0117 0.089 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0068 0.0465 0.0465
Giardia lamblia Kinase, CMGC CLK 0.0068 0.0465 0.5
Loa Loa (eye worm) STE/STE11/MEKK2 protein kinase 0.0016 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0062 0.0414 0.0414
Echinococcus granulosus roundabout 2 0.0067 0.0459 0.0459
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0068 0.0465 0.0465
Echinococcus multilocularis 0.0062 0.0414 0.0414
Leishmania major tyrosine phosphatase isoform, putative 0.0117 0.089 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1002 0.8472 0.8472
Loa Loa (eye worm) hypothetical protein 0.0054 0.0343 0.0343
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0117 0.089 0.5
Echinococcus multilocularis dual specificity protein kinase clk2 0.0068 0.0465 0.0465
Loa Loa (eye worm) hypothetical protein 0.1057 0.8943 0.8943
Schistosoma mansoni atypical protein kinase C 0.0016 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0054 0.0343 0.0343
Brugia malayi Protein kinase domain containing protein 0.0016 0.0024 0.0024
Onchocerca volvulus 0.0016 0.0024 1
Echinococcus granulosus defective proboscis extension response 0.0054 0.0343 0.0343
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0068 0.0465 0.5
Plasmodium falciparum protein serine/threonine kinase-1 0.0068 0.0465 0.5
Echinococcus granulosus cyclin g associated kinase 0.1181 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0054 0.0343 0.0343
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0054 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0054 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0067 0.0459 0.0459
Echinococcus multilocularis Immunoglobulin 0.0054 0.0343 0.0343
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.0465 0.0465
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0016 0.0024 0.0024
Trypanosoma cruzi tyrosine phosphatase, putative 0.0117 0.089 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0054 0.0343 0.0343
Brugia malayi Protein kinase domain containing protein 0.0068 0.0465 0.0465
Loa Loa (eye worm) hypothetical protein 0.0054 0.0343 0.0343
Brugia malayi hypothetical protein 0.0054 0.0343 0.0343
Echinococcus granulosus Immunoglobulin 0.0054 0.0343 0.0343
Echinococcus multilocularis roundabout 2 0.0067 0.0459 0.0459
Echinococcus multilocularis neuroglian 0.006 0.0399 0.0399
Echinococcus multilocularis phosphatase and tensin 0.0117 0.089 0.089
Schistosoma mansoni tyrosine kinase 0.002 0.0054 0.0054
Schistosoma mansoni cell adhesion molecule 0.0061 0.0403 0.0403
Echinococcus multilocularis Immunoglobulin 0.0054 0.0343 0.0343
Loa Loa (eye worm) NAK/GAK protein kinase 0.1181 1 1
Schistosoma mansoni pten 0.0117 0.089 0.089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.0457 0.0457
Loa Loa (eye worm) hypothetical protein 0.0061 0.0403 0.0403
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0117 0.089 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.0465 0.0465
Echinococcus granulosus twitchin 0.0066 0.0449 0.0449
Plasmodium vivax formin 2, putative 0.0117 0.089 1
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0117 0.089 1
Brugia malayi daf-18 protein 0.0117 0.089 0.089
Echinococcus granulosus neuroglian 0.006 0.0399 0.0399
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0068 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.089 0.089

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 21 % 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) = 67 % 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) = 14 nM Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay ChEMBL. 22283328
RBA (binding) = 0.07 % Displacement of [3H]estradiol from human ERbeta after 18 to 24 hrs ChEMBL. 22283328
RBA (binding) = 2.21 % 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

Bibliographic References

1 literature reference was collected for this gene.

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