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Compound Detail

CHEMBL1499

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

Basic Information

ChEMBL ID CHEMBL1499
Name CORTISONE
Phase Phase III
Structure Type MOL
InChI Key MFYSYFVPBJMHGN-ZPOLXVRWSA-N
Active Moiety CHEMBL389621

Known Names

Cortisone NSC-9703
6
Targets
9
Activities
4
Assay Types
1
PK Parameters
20
Publications
2
Known Names
3
Indications

Molecular Properties

360.4
MW (Da)
1.99
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product Prodrug

Extended Properties

Molecular Formula C21H28O5
MW 360.45
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.17

Indications

Low Back Pain Osteoarthritis Osteoarthritis, Knee

Activity Summary

EC50 3 meas. best 4.48
IC50 3 meas. best 5.62
Ki 2 meas. best 6.89
Kd 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticosteroid-binding globulin
CHEMBL2421
 Ki 6.89 6.89 128.8 1
Sex hormone-binding globulin
CHEMBL3305
 Kd 6.43 6.43 371.5 1
Glucocorticoid receptor
CHEMBL2034
 Ki 5.97 5.97 1081.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 5.62 5.62 2378.0 1
Multidrug and toxin extrusion protein 1
CHEMBL1743126
 IC50 4.67 4.67 21400.0 1
Potassium voltage-gated channel subfamily A member 1
CHEMBL2309
 EC50 4.48 4.41 33000.0 2
Unchecked
CHEMBL612545
 EC50 4.17 4.17 68000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.38 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticosteroid-binding globulin Ki = 128.82 nM 6.89 Binding affinity to human CBG receptor (corticosteroid-binding globulins) 15139751
Sex hormone-binding globulin Kd = 371.54 nM 6.43 Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... 18330978
Glucocorticoid receptor Ki = 1081.0 nM 5.97 DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) -
Glucocorticoid receptor IC50 = 2378.0 nM 5.62 DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) -
Multidrug and toxin extrusion protein 1 IC50 = 21400.0 nM 4.67 Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1... 23241029
Potassium voltage-gated channel subfamily A member 1 EC50 = 33000.0 nM 4.48 Activation of KV1.1 expressed in Xenopus laevis oocytes coexpressing Kvbeta1 W15... 18806782
Potassium voltage-gated channel subfamily A member 1 EC50 = 46000.0 nM 4.34 Activation of KV1.1 expressed in Xenopus laevis oocytes coexpressing Kvbeta1 ass... 18806782
Unchecked EC50 = 68000.0 nM 4.17 Induction of dissociation of KV1.1 T1 domain/rat Kvbeta2 complex by solid phase ... 18806782

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 227
- 10.1101/2024.03.28.586928 ADMET 100
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
18806782 10.1038/nchembio.114 Potassium voltage-gated channel subfamily A member 1 7
2897467 10.1021/jm00401a015 Glucocorticoid receptor 7
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 4
18806782 10.1038/nchembio.114 Voltage-gated potassium channel subunit beta-1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL3301361 ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18806782 10.1038/nchembio.114 Unchecked 2
18806782 10.1038/nchembio.114 Voltage-gated potassium channel subfamily A member 1/beta-1 2
23241029 10.1021/jm301302s Multidrug and toxin extrusion protein 1 2
2897467 10.1021/jm00401a015 Progesterone receptor 1
2897467 10.1021/jm00401a015 Mineralocorticoid receptor 1
2897467 10.1021/jm00401a015 Androgen receptor 1
8057280 10.1021/jm00041a010 Corticosteroid-binding globulin 1
14561088 10.1021/jm030861t Nuclear receptor subfamily 1 group I member 3 1

Data from ChEMBL 36 via Core Engine