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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

Molecule Features

CHEMBL2104231 compound icon
Drug Type:Natural Product 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 2 structural alerts for CHEMBL2104231. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104231

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
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.993
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.980
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.966
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.822
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.796



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.985
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.969
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.960
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.953
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.927
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.900
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.799
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.672
CHEMBL3394 Tubulin beta chain Bos taurus 0.624
CHEMBL1871 Androgen Receptor Homo sapiens 0.529
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.286
CHEMBL242 Estrogen receptor beta Homo sapiens 0.262
CHEMBL233 Mu opioid receptor Homo sapiens 0.239

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 ACID


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
4.41 - 4.43 1.67 0 23 0.73

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



DrugBank DB08999
FDA SRS 6E89AM91SZ
IBM Patent System E269C459B61FFE4C8229F72EC9073304
IBM Patents US20050142173 US20060078897 US20050260258 US20060276414 WO1998021229A1 US5776495 WO2009015286A2 US6261537 EP1539130A1 US5958458 EP1390042A1 US20050228053 WO2009024686A2 US7063859 US6465004 EP0801561B1 US20050113353 WO2004078161A1 US7198801 EP1670433A1 US20060292223 EP1390042B1 WO2003037360A1 US20100028360 WO2000048636A1 US20040039366 US20080299199 EP1689411B1 WO2010149273A1 EP0737066B1 WO2008011596A2 EP1849463A2 US20040198706 WO1999015156A1 US20060153905 US20020106402 WO2010029093A2 US20100166874 US20080075770 US20050136112 WO2005105059A1 WO2003018026A1 US20070154533 EP1590668A2 US20080248102 EP1140038B1 EP1556058A1 US20100210835 EP1061900A1 US7569560 US20040141922 EP1023055A1 EP1898880A2 EP1896078A1 EP0937101B1 WO2000041538A2 US20050074489 US20090098207 US5567695 WO2006138735A2 US20090196911 WO2005065185A2 US20090318398 US5434146 EP2173327A2 US20090232858 US20070122482 WO2003070255A1 EP1021204A2 WO2006036055A2 US20100292650 WO2008115371A2 US6685971 US5656286 WO2007082309A2 WO2006026020A2 EP0591311B1 EP1390041B1 US20030091651 US20090264387 EP2211794A2 US5958446 WO2008082808A1 WO2000059447A2 US7399492 WO1996000111A1 EP2044942A1 US20060024725 WO2005042055A2 WO1993000070A1 EP2070517A2 US20050176691 US20070004693 US20050287195 WO2009036999A1 WO2003040104A1 US20040131553 US20080227168 US20030139384 EP0272918B1
Nikkaji J8.981H
PubChem 93057
SureChEMBL SCHEMBL146550

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