Compound Detail
CHEMBL241694
ETHISTERONE 🧪 Phase III
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🧪 Phase III
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL241694 |
| Name | ETHISTERONE |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | CHNXZKVNWQUJIB-CEGNMAFCSA-N |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
7
Known Names
2
Indications
Molecular Properties
312.4
MW (Da)
3.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Dysmenorrhea Menopause
ATC Classification
G03DC04
ethisterone
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
Activity Summary
IC50 4 meas. best 7.23
Ki 3 meas. best 8.11
Kd 1 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sex hormone-binding globulin CHEMBL3305 | Kd | 8.78 | 8.78 | 1.7 | 1 |
| Progesterone receptor CHEMBL1909044 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Androgen receptor CHEMBL3072 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Progesterone receptor CHEMBL1909044 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 5.58 | 5.58 | 2610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sex hormone-binding globulin | Kd | = | 1.66 | nM | 8.78 | Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... | 18330978 |
| Progesterone receptor | Ki | = | 7.75 | nM | 8.11 | DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) | - |
| Androgen receptor | Ki | = | 44.0 | nM | 7.36 | DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Miboler... | - |
| Progesterone receptor | IC50 | = | 59.0 | nM | 7.23 | DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) | - |
| Androgen receptor | IC50 | = | 67.0 | nM | 7.17 | DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Miboler... | - |
| Glucocorticoid receptor | Ki | = | 95.0 | nM | 7.02 | DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) | - |
| Glucocorticoid receptor | IC50 | = | 209.0 | nM | 6.68 | DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) | - |
| Tyrosinase | IC50 | = | 2610.0 | nM | 5.58 | Inhibition of mushroom tyrosinase after 10 mins | 17110117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885881 | Rattus norvegicus | 227 |
| 403283 | 10.1021/jm00213a007 | Rattus norvegicus | 5 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 37468498 | 10.1038/s41467-023-40064-9 | Thromboxane A2 receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M1 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 403283 | 10.1021/jm00213a007 | ADMET | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | D(1A) dopamine receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Acetylcholinesterase | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent noradrenaline transporter | 1 |
| 18330978 | 10.1021/jm7011485 | Sex hormone-binding globulin | 1 |
Data from ChEMBL 36 via Core Engine