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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL273453
CHEMBL273453
Compound Name ALDOSTERONE
ChEMBL Synonyms ALDOSTERONE
Max Phase 3
Trade Names
Molecular Formula C21H28O5

Additional synonyms for CHEMBL273453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H ...
Download SMILES
Standard InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(1 ...
Download InChI
Standard InChI Key PQSUYGKTWSAVDQ-ZVIOFETBSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL273453

Molecule Features

CHEMBL273453 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
INFLAMMATIOND007249MP:0001845INFLAMMATION1ClinicalTrials

Clinical Data

ClinicalTrials.gov ALDOSTERONE
The Cochrane Collaboration ALDOSTERONE

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 CHEMBL273453. 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
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.994
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.972



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.999
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.977
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.949
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.932
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.911
CHEMBL3318 Tyrosinase Agaricus bisporus 0.907
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.846

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
360.4 360.1937 1.18 3 91.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.98 - .71 .71 0 26 0.74

Structural Alerts

There are 9 structural alerts for CHEMBL273453. To view alerts please click here.

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H02 - CORTICOSTEROIDS FOR SYSTEMIC USE
H02A - CORTICOSTEROIDS FOR SYSTEMIC USE, PLAIN
H02AA - Mineralocorticoids
H02AA01 - aldosterone

ChemSpider ChemSpider:PQSUYGKTWSAVDQ-ZVIOFETBSA-N
PubChem SID: 26757653 SID: 56320630
Wikipedia Aldosterone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL273453



ACToR 10328-70-8
Atlas aldosterone
BindingDB 19214
Brenda 74693 2825
ChEBI 27584
DrugBank DB04630
DrugCentral 111
eMolecules 476175
EPA CompTox Dashboard DTXSID7022419
FDA SRS 4964P6T9RB
Guide to Pharmacology 3452 2872
IBM Patent System 9AE80C708161322263AC41EEA77FFE64
KEGG Ligand C01780
LINCS LSM-42770
LipidMaps LMST02030026
Metabolights MTBLC27584
MolPort MolPort-006-069-316
Nikkaji J4.130K
PDBe AS4
PharmGKB PA164924487
PubChem 5839
PubChem: Thomson Pharma 85845809 14828271
Recon aldstrn
Rhea 27584
SureChEMBL SCHEMBL1675
ZINC ZINC000003833824

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