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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1908074
CHEMBL1908074
Compound Name EPIESTRIOL
ChEMBL Synonyms EPIESTRIOL | EPIOESTRIOL
Max Phase 0
Trade Names
Molecular Formula C18H24O3

Additional synonyms for CHEMBL1908074 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@@H]2 ...
Download SMILES
Standard InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(1 ...
Download InChI
Standard InChI Key PROQIPRRNZUXQM-ZMSHIADSSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1908074

Molecule Features

CHEMBL1908074 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov EPIESTRIOL
The Cochrane Collaboration EPIESTRIOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1908074. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL237 Kappa opioid receptor Homo sapiens 0.993
CHEMBL1871 Androgen Receptor Homo sapiens 0.975
CHEMBL233 Mu opioid receptor Homo sapiens 0.967
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.907
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.773



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3751 Estrogen-related receptor beta Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 0.999
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.999
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.997
CHEMBL1871 Androgen Receptor Homo sapiens 0.991
CHEMBL233 Mu opioid receptor Homo sapiens 0.990

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
288.4 288.1725 2.58 0 60.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.25 - 2.53 2.53 1 21 0.69

Structural Alerts

There are no structural alerts for CHEMBL1908074

Compound Cross References

ChemSpider ChemSpider:PROQIPRRNZUXQM-ZMSHIADSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1908074



ACToR 547-81-9
Brenda 52136 56856 42981 106014
ChEBI 87620
eMolecules 30512586
FDA SRS 8XZ32LI44K
Human Metabolome Database HMDB0000347
IBM Patent System 178D0C54D2264646251CD8C322ACB94B
LipidMaps LMST02010006
Metabolights MTBLC87620
Nikkaji J6.440H
PubChem 68929
PubChem: Thomson Pharma 14824748 56442966
Rhea 87620
SureChEMBL SCHEMBL221084
ZINC ZINC000004213126

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PROQIPRRNZUXQM-ZMSHIADSSA-N spacer
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