ESTETROL
ID: CHEMBL1230314
Name: ESTETROL
Max Phase:
Approved
Learn more
First Approval: 2021
Molecular Formula: C18H24O4
Molecular Weight: 304.39
Molecule Type: Small molecule
Synonyms and Trade Names:
15.ALPHA.-HYDROXYESTRIOL
E-4
E4
ESTETROL
ESTETROL (ANHYDROUS)
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL1230314
5
Showing 1-5
out of 8 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Pregnancy
|
pregnancy
| 4 | |||
| 2. |
Menopause
|
menopause
| 3 | |||
| 3. |
Breast Neoplasms
|
breast cancer
breast neoplasm
| 2 | |||
| 4. |
Prostatic Neoplasms
|
prostate adenocarcinoma
| 2 | |||
| 5. |
Severe Acute Respiratory Syndrome
|
COVID-19
| 2 |
Showing 1-5
out of 8 records
5
Showing 1-1
out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Estrogen receptor agonist
|
AGONIST
|
Estrogen receptor
|
PROTEIN FAMILY
|
Homo sapiens
|
---
|
Showing 1-1
out of 1 records
Target Summary
Total
5
Transcription factor
Enzyme
Epigenetic regulator
N/A
The table below displays ChEMBL targets which are predicted to interact with ESTETROL (CHEMBL1230314). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ESTETROL (CHEMBL1230314) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
304.39
Molecular Weight (Monoisotopic):
304.1675
AlogP:
1.55
#Rotatable Bonds:
0
Polar Surface Area:
80.92
Molecular Species:
NEUTRAL
HBA:
4
HBD:
4
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
4
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
10.33
CX Basic pKa:
--
CX LogP:
1.67
CX LogD:
1.67
Aromatic Rings:
1
Heavy Atoms:
22
QED Weighted:
0.59
Np Likeness Score:
2.30
UniChem Connectivity Layer Cross References for
CHEMBL1230314
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL9249 | ||||
| CHEMBL66 | ||||
| CHEMBL337309 | ||||
| CHEMBL209462 | ||||
| CHEMBL1492383 |
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