Compound Detail
CHEMBL1628161
MOXESTROL 🧪 Phase II
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🧪 Phase II
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1628161 |
| Name | MOXESTROL |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | MTMZZIPTQITGCY-OLGWUGKESA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
15
Publications
3
Known Names
Molecular Properties
326.4
MW (Da)
3.24
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
ATC Classification
G03CB04
moxestrol
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
Activity Summary
EC50 2 meas. best 10.1
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ishikawa CHEMBL614649 | EC50 | 10.1 | 10.05 | 0.1 | 2 |
| Estrogen receptor CHEMBL2093866 | IC50 | 8.6 | 8.57 | 2.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.34 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.2 | mL.min-1.kg-1 | Macaca |
| CL | 5.2 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ishikawa | EC50 | = | 0.08 | nM | 10.1 | Stimulation of alkaline phosphatase activity in Ishikawa human endometrial adeno... | 11738564 |
| Ishikawa | EC50 | = | 0.1 | nM | 10.0 | Stimulation of endometrial activity in Ishikawa human endometrial adenocarcinoma... | 10714509 |
| Estrogen receptor | IC50 | = | 2.5 | nM | 8.6 | Binding affinity for estrogen receptor of rabbit uterine skeletal muscle tissue | 10714509 |
| Estrogen receptor | IC50 | = | 2.9 | nM | 8.54 | Displacement of [3H]17-beta-estradiol from Estrogen receptor of rabbit uterine t... | 11738564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15920768 | 10.1002/jps.20373 | ADMET | 8 |
| 7684451 | 10.1021/jm00063a012 | Estrogen receptor | 4 |
| 10714509 | 10.1016/s0960-894x(00)00015-9 | Ishikawa | 2 |
| 7853335 | 10.1021/jm00003a005 | Estrogen receptor | 2 |
| 11738564 | 10.1016/s0960-894x(01)00679-5 | Ishikawa | 2 |
| 7684451 | 10.1021/jm00063a012 | No relevant target | 1 |
| 7684451 | 10.1021/jm00063a012 | Sex hormone-binding globulin | 1 |
| 7684451 | 10.1021/jm00063a012 | Alpha-fetoprotein | 1 |
| 2738897 | 10.1021/jm00127a040 | Estrogen receptor | 1 |
| 2738897 | 10.1021/jm00127a040 | Rattus norvegicus | 1 |
| 2738897 | 10.1021/jm00127a040 | Unchecked | 1 |
| 10714509 | 10.1016/s0960-894x(00)00015-9 | Estrogen receptor | 1 |
| 1995909 | 10.1021/jm00106a054 | Estrogen receptor | 1 |
| 7990116 | 10.1021/jm00050a013 | Estrogen receptor | 1 |
| 11738564 | 10.1016/s0960-894x(01)00679-5 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine