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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL241694
CHEMBL241694
Compound Name ETHISTERONE
ChEMBL Synonyms PREGNENINOLONE | ANHYDROHYDROXYPROGESTERONE | ORA-LUTIN | PRANONE | SYNGESTROTABS | ETHISTERONE | TROSINONE
Max Phase 3
Trade Names
Molecular Formula C21H28O2

Additional synonyms for CHEMBL241694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4( ...
Download SMILES
Standard InChI InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10 ...
Download InChI
Standard InChI Key CHNXZKVNWQUJIB-CEGNMAFCSA-N

Sources

  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL241694

Molecule Features

CHEMBL241694 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 ETHISTERONE
The Cochrane Collaboration ETHISTERONE

Metabolites for CHEMBL241694

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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 CHEMBL241694. 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
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.999
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
312.5 312.2089 4.52 0 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.1 - 3.14 3.14 0 23 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL241694. 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
G03DC04 - ethisterone

ChemSpider ChemSpider:CHNXZKVNWQUJIB-CEGNMAFCSA-N
PubChem SID: 144204946 SID: 144205157 SID: 144212641 SID: 170466182 SID: 56422131 SID: 855561
Wikipedia Ethisterone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL241694



ACToR 434-03-7
BindingDB 50198711
ChEBI 34749
DrugCentral 1084
eMolecules 511134 31708439 29549882
EPA CompTox Dashboard DTXSID2023016
FDA SRS P201BVY1MJ
Human Metabolome Database HMDB0060580
IBM Patent System F05B00D1E8257566F90C022D22497E7B
KEGG Ligand C14487
LINCS LSM-2061
Mcule MCULE-2690578106
Metabolights MTBLC34749
MolPort MolPort-002-507-150
Nikkaji J5.729K
PubChem 5284557
PubChem: Thomson Pharma 15214042
Selleck ethisterone
SureChEMBL SCHEMBL24475
ZINC ZINC000003881635

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