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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200853
CHEMBL1200853
Compound Name DYDROGESTERONE
ChEMBL Synonyms ISOPREGNENONE | GYNOREST | DUPHASTON-HRT | DUPHASTON | DYDROGESTERONE
Max Phase 4 (Approved)
Trade Names DUPHASTON-HRT | DUPHASTON | GYNOREST
Molecular Formula C21H28O2

Additional synonyms for CHEMBL1200853 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[ ...
Download SMILES
Standard InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10 ...
Download InChI
Standard InChI Key JGMOKGBVKVMRFX-HQZYFCCVSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1200853

Molecule Features

CHEMBL1200853 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Premature BirthD047928EFO:0003917premature birth3ClinicalTrials
Abortion, HabitualD000026EFO:1000954habitual abortion3ClinicalTrials
InfertilityD007246EFO:0000545infertility3ClinicalTrials
PregnancyD011247EFO:0002950pregnancy3ClinicalTrials
MenopauseD008593EFO:0003922menopause3ClinicalTrials

Clinical Data

ClinicalTrials.gov DYDROGESTERONE
The Cochrane Collaboration DYDROGESTERONE

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 CHEMBL1200853. 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
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.997
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.993
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.992
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.982
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.575



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.999
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.999
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 0.999
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.998
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.989
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.987
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.986
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.980
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.953
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.918
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.872

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
312.5 312.2089 4.5 1 34.14 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.55 3.55 0 23 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL1200853. 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
G03DB - Pregnadien derivatives
G03DB01 - dydrogesterone

ChemSpider ChemSpider:JGMOKGBVKVMRFX-HQZYFCCVSA-N
PubChem SID: 144203980 SID: 170465104 SID: 56463092

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200853



ACToR 152-62-5
Brenda 175621
ChEBI 31527
ChemicalBook CB5275115
DrugBank DB00378
DrugCentral 975
eMolecules 31228827
EPA CompTox Dashboard DTXSID1022974
FDA SRS 90I02KLE8K
Guide to Pharmacology 2878
Human Metabolome Database HMDB0014522
IBM Patent System 0DEDBB2B07A6C64D91753569B8814E64
LINCS LSM-3538
MolPort MolPort-005-940-416
Nikkaji J3.272G
PharmGKB PA164745443
PubChem 9051
PubChem: Thomson Pharma 15444771 14898944
SureChEMBL SCHEMBL37703
ZINC ZINC000003875998

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