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Compound Detail

CHEMBL273453

ALDOSTERONE
🧪 Phase II
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🧪 Phase II
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273453
Name ALDOSTERONE
Phase Phase II
Structure Type MOL
InChI Key PQSUYGKTWSAVDQ-ZVIOFETBSA-N

Known Names

Aldosterona Aldosterone NSC-73856
5
Targets
14
Activities
4
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

360.4
MW (Da)
1.85
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -ster-; -terone

Extended Properties

Molecular Formula C21H28O5
MW 360.45
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.87

ATC Classification

H02AA01
aldosterone
Level 1: SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
Level 2: CORTICOSTEROIDS FOR SYSTEMIC USE

Activity Summary

EC50 7 meas. best 9.74
IC50 4 meas. best 9.52
Kd 2 meas. best 9.3
Ki 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 EC50 9.74 9.1783 0.2 6
Mineralocorticoid receptor
CHEMBL1994
 IC50 9.52 8.775 0.3 2
Mineralocorticoid receptor
CHEMBL1994
 Kd 9.3 9.3 0.5 1
5'-AMP-activated protein kinase catalytic subunit alpha-2
CHEMBL2116
 EC50 8.89 8.89 1.3 1
Mineralocorticoid receptor
CHEMBL3507
 IC50 7.37 7.37 43.0 2
Corticosteroid-binding globulin
CHEMBL2421
 Ki 6.28 6.28 524.8 1
Sex hormone-binding globulin
CHEMBL3305
 Kd 5.32 5.32 4786.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor EC50 = 0.18 nM 9.74 Agonist activity at human MCR expressed in HEK293 cells by luciferase reporter g... 25305688
Mineralocorticoid receptor IC50 = 0.305 nM 9.52 Agonist activity at GAL4 DNA-binding domain fused MR (unknown origin) ligand bin... 30144697
Mineralocorticoid receptor EC50 = 0.3381 nM 9.47 Agonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfect... 20812681
Mineralocorticoid receptor EC50 = 0.47 nM 9.33 Mineralocorticoid Receptor Transactivation Potencies for Cortisol and 17-ester D... -
Mineralocorticoid receptor Kd = 0.5 nM 9.3 Binding affinity to MR (unknown origin) 28051871
Mineralocorticoid receptor EC50 = 0.6 nM 9.22 Agonist activity at human MR expressed in CHO-K1 cells by PathHunter assay 35797110
Mineralocorticoid receptor EC50 = 1.3 nM 8.89 Agonist activity at MR (unknown origin) by Alpha Screen assay 31673308
5'-AMP-activated protein kinase catalytic subunit alpha-2 EC50 = 1.3 nM 8.89 Agonist activity at AMPK (unknown origin) 38295689
Mineralocorticoid receptor EC50 = 3.8 nM 8.42 Agonist activity at mineralocorticoid receptor ligand binding domain expressed i... 19863083
Mineralocorticoid receptor IC50 = 9.268 nM 8.03 Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transf... 20812681
Mineralocorticoid receptor IC50 = 43.0 nM 7.37 Displacement of [3H]aldosterone from Sprague-Dawley rat MR by liquid scintillati... 21349712
Mineralocorticoid receptor IC50 = 43.0 nM 7.37 Displacement of [3H]Aldo from mineralocorticoid receptor in Sprague-Dawley rat k... 21944856
Corticosteroid-binding globulin Ki = 524.81 nM 6.28 Binding affinity to human CBG receptor (corticosteroid-binding globulins) 15139751
Sex hormone-binding globulin Kd = 4786.3 nM 5.32 Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... 18330978

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 482
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 HEK-293T 9
2897467 10.1021/jm00401a015 Glucocorticoid receptor 7
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 4
3040999 10.1021/jm00392a022 Mineralocorticoid receptor 3
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
30245401 10.1016/j.ejmech.2018.07.056 No relevant target 2
20812681 10.1021/jm100563h Mineralocorticoid receptor 2
12213137 10.1046/j.1365-2826.2002.00836.x P-glycoprotein 1 and 3 (MDR1a/MDR1b) 2
2984418 10.1021/jm00382a007 Mineralocorticoid receptor 2
8786566 - Solute carrier organic anion transporter family member 1A1 2
6270335 10.1021/jm00141a020 Mineralocorticoid receptor 2
8360885 10.1021/jm00068a018 Mineralocorticoid receptor 1
10841799 10.1021/jm990968+ Mus musculus 1
8360885 10.1021/jm00068a018 Glucocorticoid receptor 1
38295689 10.1016/j.ejmech.2023.116117 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
2897467 10.1021/jm00401a015 Progesterone receptor 1
6094812 10.1021/jm00378a021 ADMET 1

Data from ChEMBL 36 via Core Engine