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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 0
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

Molecule Features

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

Alternate Forms of Compound in ChEMBL


CHEMBL273453

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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 0.991
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.986
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.961
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.741



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 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
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.980
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.969
CHEMBL3056 Androgen Receptor Mus musculus 0.953
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.941
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.885
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.840

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

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL.
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
BindinDB 19214
ChEBI 27584
DrugBank DB04630
eMolecules 476175
FDA SRS 4964P6T9RB
Guide to Pharmacology 3452 2872
IBM Patent System 9AE80C708161322263AC41EEA77FFE64
IBM Patents US20100143383 EP1846380A1 EP1814584A2 EP1375644A1 EP1210598A1 US7615618 WO2009071101A1 US20100240731 US20090253720 WO2004101789A1 EP1658057A2 US20070071744 WO2006031758A2 US5043165 EP0443568A1 WO2007059311A2 US5126344 US5538976 WO2004043383A2 WO2003081234A2 WO2003048135A1 US20020151052 US20030235882 EP1916006A1 WO2005000809A1 US5395840 EP1218739A1 US6280377 WO2006012226A2 US7652043 US6537213 US4787988 EP0286084A2 WO2009143992A1 US20070196471 US7820705 EP2231856A2 EP1606272A1 WO2007056454A2 US5932560 EP2086518A2 US7060428 US5036051 WO2002099438A2 US3931154 US20100234793 US20090221498 US20040248326 WO2006013012A2 WO2005027882A1 US5478832 US5457196 US20060073203 EP1912938A2 US20070066580 EP2089427A2 EP1882036A1 EP1836295A1 EP1966139A1 WO1999035246A1 US20070213259 US20080280862 EP0776324B1 EP2222835A1 WO2005076008A1 WO2001019987A1 EP0614616B1 US20090181015 US6608047 WO2010138796A2 US20020099291 US20080085873 EP2120930A1 WO2003063908A1 WO1992013568A1 EP0968227B1 US5646171 WO2005085430A2 WO1998050041A1 WO2006008005A2 WO2002024702A1 US6046308 US20090088426 US3999948 WO2005100396A1 US4923986 WO2006061130A2 US20030147965 EP1735308B1 US7607596 WO2004094589A2 WO2009138122A1 EP1796725B1 US20070112017 EP2242476A2 EP1455795A1 EP0005365A1 US20090105251 US4279885 WO2005033048A2
KEGG Ligand C01780
MolPort MolPort-006-069-316
Nikkaji J4.130K
PDBe AS4
PharmGKB PA164924487
PubChem 5839
PubChem: Thomson Pharma 85845809 14828271
Recon aldstrn
SureChEMBL SCHEMBL1675
ZINC ZINC03833824

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