ERTEBEREL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 2ZUL6758TZ

Structure
InChI Key XIESSJVMWNJCGZ-VKJFTORMSA-N
Smile 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

Pharmacology

Action Mechanism of Action Reference
AGONIST Estrogen receptor beta agonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - -6.843-26.71
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -3.68-13.98
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
19.4 1216 - 2.29-2.7 -
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
0.66 5 - 0.17-0.19 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Hyperplasia 2 D011470 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL278703
DrugBank DB07933
EPA CompTox DTXSID70201547
FDA SRS 2ZUL6758TZ
PDB I0G
PubChem 10286159
SureChEMBL SCHEMBL14102383
ZINC ZINC000012353762
CONTENTS