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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200624
CHEMBL1200624
Compound Name ETHYNODIOL DIACETATE
ChEMBL Synonyms ETYNODIOL | ETHYNODIOL DIACETATE | FEMULEN | ETYNODIOL ACETATE | ETYNODIOL DIACETATE | SC 11800
Max Phase 4 (Approved)
Trade Names FEMULEN
Molecular Formula C24H32O4

Additional synonyms for CHEMBL1200624 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(=O ...
Download SMILES
Standard InChI InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-1 ...
Download InChI
Standard InChI Key ONKUMRGIYFNPJW-KIEAKMPYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1200624

Molecule Features

CHEMBL1200624 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Progesterone receptor agonist Progesterone receptor KEGG PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov ETHYNODIOL DIACETATE
The Cochrane Collaboration ETHYNODIOL DIACETATE

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 CHEMBL1200624. 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
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.996
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.993
CHEMBL208 Progesterone receptor Homo sapiens 0.977
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.974
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.971
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.970
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.964
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.899
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.732
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.439
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.360
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.315
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.276
CHEMBL2991 Dihydroorotate dehydrogenase Mus musculus 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.995
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.991
CHEMBL3394 Tubulin beta chain Bos taurus 0.990
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.978
CHEMBL208 Progesterone receptor Homo sapiens 0.976
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.960
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.940
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.935
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 0.932
CHEMBL4729 Cytochrome P450 2B6 Homo sapiens 0.913
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.822
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.754
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.736

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
384.5 384.2301 4.43 2 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.45 5.45 0 28 0.4

Structural Alerts

There are 4 structural alerts for CHEMBL1200624. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03D - PROGESTOGENS
G03DC - Estren derivatives
G03DC06 - etynodiol

ChemSpider ChemSpider:ONKUMRGIYFNPJW-KIEAKMPYSA-N
DailyMed ethynodiol diacetate
PubChem SID: 144205886 SID: 144206477 SID: 170464933 SID: 29217896

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200624



ACToR 8056-92-6 297-76-7
ChEBI 31580
ChemicalBook CB6749404
DrugBank DB00823
DrugCentral 1095
eMolecules 538138 36553132
EPA CompTox Dashboard DTXSID4020614
FDA SRS 62H10A1236
Guide to Pharmacology 7072
Human Metabolome Database HMDB0014961
IBM Patent System 2C57C1BF2D3BA695624A12D00005D5C6
LipidMaps LMST02030124
MolPort MolPort-003-941-317
Nikkaji J5.459C
PharmGKB PA164749157
PubChem 9270
PubChem: Thomson Pharma 14902678
Selleck ethynodiol-diacetate
SureChEMBL SCHEMBL40888
ZINC ZINC000003876023

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