ERTEBEREL

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Synonyms
Status
Molecule Category UNKNOWN
UNII 2ZUL6758TZ
EPA CompTox DTXSID70201547

Structure

InChI Key XIESSJVMWNJCGZ-VKJFTORMSA-N
Smiles Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
InChI
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O3
Molecular Weight 282.34
AlogP 4.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Bioactivity

Mechanism of Action Action Reference
Estrogen receptor beta agonist AGONIST PubMed Other
Protein: Estrogen receptor beta
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
19 - - 2-3 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
1 - - 0-0 -
Assay Description Organism Bioactivity Reference
Displacement of [3H]estradiol from human recombinant ERalpha Homo sapiens 2.68 nM
Displacement of [3H]estradiol from human recombinant ERbeta Homo sapiens 0.19 nM
Activity at ERalpha in PC3 cells by transcription assay Homo sapiens 19.4 nM
Activity at ERbeta in PC3 cells by transcription assay Homo sapiens 0.66 nM
Binding affinity to human ERbeta Homo sapiens 0.19 nM
Binding affinity to human ERalpha Homo sapiens 2.7 nM
Displacement of [3H]estradiol from human recombinant ERalpha Homo sapiens 2.29 nM
Displacement of [3H]estradiol from human recombinant ERbeta Homo sapiens 0.17 nM
Binding affinity at ERbeta None 0.19 nM
Binding affinity at ERalpha None 2.7 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 2.54 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 26.71 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -6.843 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.2 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.04 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.2 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.04 %

Cross References

Resources Reference
ChEMBL CHEMBL278703
DrugBank DB07933
FDA SRS 2ZUL6758TZ
PDB I0G
PubChem 10286159
SureChEMBL SCHEMBL14102383
ZINC ZINC000012353762
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