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Compound Detail

CHEMBL1230314

ESTETROL ANHYDROUS
💊 Approved Drug
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💊 Approved Drug
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230314
Name ESTETROL ANHYDROUS
Phase Approved
Structure Type MOL
InChI Key AJIPIJNNOJSSQC-NYLIRDPKSA-N
Therapeutic ✓ Yes

Known Names

15.alpha.-hydroxyestriol E-4 E4 Estetrol (anhydrous) Estetrol (e4) Estetrol anhydrous
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
6
Known Names
3
Indications

Molecular Properties

304.4
MW (Da)
1.55
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2021
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -
USAN Year 2018

Extended Properties

Molecular Formula C18H24O4
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.30

Indications

Contraception Hot Flashes Vulvovaginitis

Activity Summary

Ki 10 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 8.31 8.31 4.9 5
Estrogen receptor beta
CHEMBL242
 Ki 7.72 7.72 19.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 4.9 nM 8.31 Inhibition Assay: The method employed was adapted from the scientific literature... -
Estrogen receptor Ki = 4.9 nM 8.31 Binding Assay: The method employed was adapted from the scientific literature an... -
Estrogen receptor Ki = 4.9 nM 8.31 Binding Assay: The method employed was adapted from the scientific literature an... -
Estrogen receptor Ki = 4.9 nM 8.31 Inhibition Assay: The method employed was adapted from the scientific literature... -
Estrogen receptor Ki = 4.9 nM 8.31 In Vitro Assay: The method employed was adapted from the scientific literature a... -
Estrogen receptor beta Ki = 19.0 nM 7.72 Binding Assay: The method employed was adapted from the scientific literature an... -
Estrogen receptor beta Ki = 19.0 nM 7.72 Inhibition Assay: The method employed was adapted from the scientific literature... -
Estrogen receptor beta Ki = 19.0 nM 7.72 Binding Assay: The method employed was adapted from the scientific literature an... -
Estrogen receptor beta Ki = 19.0 nM 7.72 Inhibition Assay: The method employed was adapted from the scientific literature... -
Estrogen receptor beta Ki = 19.0 nM 7.72 In Vitro Assay: The method employed was adapted from the scientific literature a... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine