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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104231
CHEMBL2104231
Compound Name DEMEGESTONE
ChEMBL Synonyms DEMEGESTONE | R 2453
Max Phase 0
Trade Names
Molecular Formula C21H28O2

Additional synonyms for CHEMBL2104231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C
Standard InChI InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5 ...
Download InChI
Standard InChI Key JWAHBTQSSMYISL-MHTWAQMVSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104231

Molecule Features

CHEMBL2104231 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 DEMEGESTONE
The Cochrane Collaboration DEMEGESTONE

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 CHEMBL2104231. 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
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 0.998
CHEMBL1871 Androgen Receptor Homo sapiens 0.992
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.991
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.956
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.953
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.689
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.609



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.998
CHEMBL3056 Androgen Receptor Mus musculus 0.987
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.977
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.915
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.832
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.821
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.757
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.741
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.649
CHEMBL242 Estrogen receptor beta Homo sapiens 0.648
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.411
CHEMBL3394 Tubulin beta chain Bos taurus 0.370
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
312.5 312.2089 4.02 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
- - 3.44 3.44 0 23 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL2104231. 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
G03DB05 - demegestone

ChemSpider ChemSpider:JWAHBTQSSMYISL-MHTWAQMVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104231



ChEBI 135339
DrugCentral 803
FDA SRS 6E89AM91SZ
IBM Patent System E269C459B61FFE4C8229F72EC9073304
Nikkaji J8.981H
PubChem 93057
SureChEMBL SCHEMBL146550
ZINC ZINC000004215548

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