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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253144
CHEMBL253144
Compound Name CORTODOXONE
ChEMBL Synonyms SK&F 3050 | Cortexolone Maleate | 11-Deoxycortisol | CORTODOXONE | Cortexolone
Max Phase 2
Trade Names
Molecular Formula C21H30O4

Additional synonyms for CHEMBL253144 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(O ...
Download SMILES
Standard InChI InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9- ...
Download InChI
Standard InChI Key WHBHBVVOGNECLV-OBQKJFGGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL253144

Molecule Features

CHEMBL253144 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ACNE VULGARISD000152EFO:0003894ACNE2ClinicalTrials

Clinical Data

ClinicalTrials.gov CORTODOXONE
The Cochrane Collaboration CORTODOXONE

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 CHEMBL253144. 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
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.994



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 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
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha 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
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.5 346.2144 2.45 2 74.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.64 - 2.74 2.74 0 25 0.81

Structural Alerts

There are 3 structural alerts for CHEMBL253144. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHBHBVVOGNECLV-OBQKJFGGSA-N
PubChem SID: 144204418 SID: 170466572 SID: 50103892 SID: 50103893 SID: 56320663 SID: 855521 SID: 90340938
Wikipedia Cortodoxone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253144



ACToR 152-58-9
BindingDB 50423539
Brenda 42960 91770 104331 90713 90710 48448 48259 2894 126022 126021 92965 135937 48447
ChEBI 28324
eMolecules 29541610 711878
EPA CompTox Dashboard DTXSID8045642
FDA SRS WDT5SLP0HQ
Guide to Pharmacology 5100
IBM Patent System 377D17A811519A102202366027B6B908
KEGG Ligand C05488
LipidMaps LMST02030086
Mcule MCULE-8877595522
Metabolights MTBLC28324
MolPort MolPort-002-507-128
Nikkaji J5.867J
PubChem 440707
PubChem: Thomson Pharma 15398226
Recon 11docrtsl
Rhea 28324
SureChEMBL SCHEMBL42590
ZINC ZINC000003860956

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