Detailed information for compound 352856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.365 | Formula: C15H17NO3S
  • H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(S(=O)(=O)c1ccc(cc1)O)c1ccccc1
  • InChi: 1S/C15H17NO3S/c1-2-12-16(13-6-4-3-5-7-13)20(18,19)15-10-8-14(17)9-11-15/h3-11,17H,2,12H2,1H3
  • InChiKey: VUUWGEGTDFUSTR-UHFFFAOYSA-N  

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
Trichomonas vaginalis ABC transporter, putative 0.001 0.0062 1
Schistosoma mansoni notch 0.0165 0.3133 0.3132
Brugia malayi Peroxidasin 0.0509 1 1
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) Notch2 0.0165 0.3133 0.3132
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0007 0.0002 0.0002
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0.0062 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0062 1
Onchocerca volvulus Peroxidase homolog 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Echinococcus granulosus notch 0.0165 0.3133 0.3133
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0165 0.3133 0.3133
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Echinococcus multilocularis thyroid hormone receptor alpha 0.0007 0.0002 0.0002
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0165 0.3133 0.3132
Echinococcus multilocularis neurogenic locus protein delta 0.0165 0.3133 0.3133
Brugia malayi GCC2 and GCC3 family protein 0.0165 0.3133 0.3132
Schistosoma mansoni septate junction protein 0.0165 0.3133 0.3132
Onchocerca volvulus 0.0165 0.3133 0.3132
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0007 0.0002 0.0002
Brugia malayi Calcium binding EGF domain containing protein 0.0165 0.3133 0.3132
Giardia lamblia High cysteine protein 0.0165 0.3133 0.5
Echinococcus granulosus neurogenic locus notch protein 4 0.0165 0.3133 0.3133
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0007 0.0002 0.0002
Loa Loa (eye worm) blistered cuticle protein 3 0.0509 1 1
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.001 0.0062 0.006
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.001 0.0062 0.5
Brugia malayi Animal haem peroxidase family protein 0.0509 1 1
Echinococcus multilocularis slit 2 protein 0.0165 0.3133 0.3133
Leishmania major p-glycoprotein 0.001 0.0062 0.5
Trichomonas vaginalis ABC transporter, putative 0.001 0.0062 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0.0062 1
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Schistosoma mansoni multidrug resistance protein 0.001 0.0062 0.006
Loa Loa (eye worm) notch protein 0.0165 0.3133 0.3132
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0062 0.0062
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Schistosoma mansoni smdr2 0.001 0.0062 0.006
Schistosoma mansoni peroxidasin 0.0509 1 1
Brugia malayi ABC transporter family protein 0.001 0.0062 0.006
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0062 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Echinococcus granulosus ecdysone induced protein 78C 0.0007 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Schistosoma mansoni notch 0.0165 0.3133 0.3132
Brugia malayi Animal haem peroxidase family protein 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0062 0.0062
Onchocerca volvulus Peroxidasin homolog 0.0509 1 1
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Brugia malayi Cadherin domain containing protein 0.0165 0.3133 0.3132
Onchocerca volvulus 0.001 0.0062 0.006
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Schistosoma mansoni multidrug resistance protein 0.001 0.0062 0.006
Entamoeba histolytica P-glycoprotein-5 0.001 0.0062 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0062 0.0062
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.0002 0.0002
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0062 0.0062
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Toxoplasma gondii EGF family domain-containing protein 0.0165 0.3133 1
Schistosoma mansoni notch 0.0165 0.3133 0.3132
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.001 0.006 0.006
Echinococcus granulosus protein jagged 2 0.0165 0.3133 0.3133
Echinococcus granulosus protein jagged 1 0.0165 0.3133 0.3133
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0062 0.0062
Echinococcus granulosus neurogenic locus notch protein 0.0165 0.3133 0.3133
Schistosoma mansoni notch 0.0165 0.3133 0.3132
Brugia malayi Animal haem peroxidase family protein 0.0509 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0007 0.0002 0.0002
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.001 0.0062 0.5
Echinococcus granulosus neurogenic locus protein delta 0.0165 0.3133 0.3133
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0007 0.0002 0.0002
Onchocerca volvulus Dual oxidase homolog 0.0509 1 1
Onchocerca volvulus 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) animal heme peroxidase 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Brugia malayi Animal haem peroxidase family protein 0.0509 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0062 0.0062
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0007 0.0002 0.0002
Echinococcus multilocularis protein jagged 1 0.0165 0.3133 0.3133
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Echinococcus granulosus neural cadherin 0.0165 0.3133 0.3133
Echinococcus multilocularis fibropellin Ia 0.0165 0.3133 0.3133
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Entamoeba histolytica P-glycoprotein-2 0.001 0.0062 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0062 0.0062
Schistosoma mansoni slit 0.0165 0.3133 0.3132
Onchocerca volvulus Neurogenic locus notch homolog 0.0165 0.3133 0.3132
Echinococcus multilocularis fat cadherin tumor suppressor 0.0165 0.3133 0.3133
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Trichomonas vaginalis taga, putative 0.001 0.0062 1
Onchocerca volvulus 0.0165 0.3133 0.3132
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0062 0.0062
Onchocerca volvulus Peroxidase homolog 0.0509 1 1
Brugia malayi multidrug resistance protein 3 0.001 0.0062 0.006
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.001 0.006 0.006
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0007 0.0002 0.0002
Echinococcus granulosus peroxidasin 0.0509 1 1
Entamoeba histolytica P-glycoprotein-1 0.001 0.0062 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0062 0.0062
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Echinococcus granulosus delta-like protein 1 0.0165 0.3133 0.3133
Onchocerca volvulus Slit protein homolog 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0062 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0062 1
Loa Loa (eye worm) animal heme peroxidase 0.0509 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0007 0.0002 0.0002
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Onchocerca volvulus 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0062 0.006
Echinococcus multilocularis neurogenic locus protein delta 0.0165 0.3133 0.3133
Echinococcus granulosus protein jagged 1 0.0165 0.3133 0.3133
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) multidrug resistance protein 3 0.001 0.0062 0.006
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.001 0.0062 0.006
Echinococcus granulosus fibropellin Ia 0.0165 0.3133 0.3133
Onchocerca volvulus Peroxidasin homolog 0.0509 1 1
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0165 0.3133 0.3132
Echinococcus granulosus neurogenic locus notch protein 0.0165 0.3133 0.3133
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0062 1
Schistosoma mansoni notch 0.0165 0.3133 0.3132
Brugia malayi Muscle positioning protein 4 0.0165 0.3133 0.3132
Loa Loa (eye worm) animal heme peroxidase 0.0509 1 1
Onchocerca volvulus 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Schistosoma mansoni hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Brugia malayi Delta serrate ligand family protein 0.0165 0.3133 0.3132
Echinococcus multilocularis notch 0.0165 0.3133 0.3133
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Brugia malayi notch-like transmembrane receptor 0.0165 0.3133 0.3132
Trichomonas vaginalis ABC transporter, putative 0.001 0.0062 1
Brugia malayi Blistered cuticle protein 3 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.006 0.0058
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Echinococcus multilocularis peroxidasin 0.0509 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) animal heme peroxidase 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Schistosoma mansoni notch 0.0165 0.3133 0.3132
Echinococcus multilocularis neurogenic locus notch protein 0.0165 0.3133 0.3133
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.0002 0.0002
Trichomonas vaginalis abcb9, putative 0.001 0.0062 1
Echinococcus multilocularis neural cadherin 0.0165 0.3133 0.3133
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0007 0.0002 0.0002
Schistosoma mansoni multidrug resistance protein 0.001 0.0062 0.006
Entamoeba histolytica P-glycoprotein-2, putative 0.001 0.0062 0.5
Trichomonas vaginalis ABC transporter, putative 0.001 0.0062 1
Echinococcus multilocularis protein jagged 2 0.0165 0.3133 0.3133
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Echinococcus granulosus slit 2 protein 0.0165 0.3133 0.3133
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Trichomonas vaginalis abcb9, putative 0.001 0.0062 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Trichomonas vaginalis abcb9, putative 0.001 0.0062 1
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0062 0.0062
Onchocerca volvulus Chorion peroxidase homolog 0.0509 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.001 0.0062 0.5
Brugia malayi EGF-like domain containing protein 0.0165 0.3133 0.3132
Onchocerca volvulus 0.0165 0.3133 0.3132
Echinococcus granulosus protein jagged 2 0.0165 0.3133 0.3133
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.0002 0.0002
Schistosoma mansoni peroxidasin 0.0509 1 1
Onchocerca volvulus 0.0509 1 1
Onchocerca volvulus 0.0509 1 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.0165 0.3133 0.3133
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0007 0.0002 0.0002
Entamoeba histolytica P-glycoprotein-2 0.001 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Entamoeba histolytica P-glyco protein 6, putative 0.001 0.0062 0.5
Schistosoma mansoni laminin gamma-3 chain 0.0165 0.3133 0.3132
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0062 1
Brugia malayi Cadherin domain containing protein 0.0165 0.3133 0.3132
Loa Loa (eye worm) hypothetical protein 0.0165 0.3133 0.3132
Echinococcus granulosus FTZ F1 alpha 0.0007 0.0002 0.0002
Schistosoma mansoni cell polarity protein 0.0165 0.3133 0.3132
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0.0062 0.5
Onchocerca volvulus Putative cubilin 0.0165 0.3133 0.3132
Echinococcus multilocularis protein jagged 1 0.0165 0.3133 0.3133
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Brugia malayi Animal haem peroxidase family protein 0.0509 1 1
Plasmodium falciparum multidrug resistance protein 1 0.001 0.0062 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0007 0.0002 0.0002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.0002 0.0002
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0062 0.0062

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1430 nM Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression ChEMBL. 16300947
EC50 (functional) = 1430 nM Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression ChEMBL. 16300947
Efficacy (functional) = 0.77 % Selectivity for NFkappaB expression over creatine kinase expression in Ad5-wt-ER-infected HAECT1 cells ChEMBL. 16300947
Efficacy (functional) = 0.77 % Selectivity for NFkappaB expression over creatine kinase expression in Ad5-wt-ER-infected HAECT1 cells ChEMBL. 16300947
Efficacy (functional) = 88 % Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression at 10 uM relative to estradiol ChEMBL. 16300947
Efficacy (functional) = 88 % Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression at 10 uM relative to estradiol ChEMBL. 16300947
Efficacy (functional) = 113 % Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by NFkappaB luciferase reporter at 10 uM relative to estradiol ChEMBL. 16300947
Efficacy (functional) = 113 % Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by NFkappaB luciferase reporter at 10 uM relative to estradiol ChEMBL. 16300947
IC50 (functional) = 303 nM Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NFkappaB-mediated luciferase reporter ChEMBL. 16300947
IC50 (functional) = 303 nM Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NFkappaB-mediated luciferase reporter ChEMBL. 16300947

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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