Compound Detail
CHEMBL1098709
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CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
Basic Information
| ChEMBL ID | CHEMBL1098709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHEQZALMUWNYOD-RECUOTGHSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.37
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.43
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.74
IC50 2 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 8.74 | 8.1 | 1.8 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 7.78 | 7.73 | 16.5 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 6.61 | 6.61 | 245.5 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.5 | 6.5 | 319.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 1.8 | nM | 8.74 | Agonist activity at human ER-beta transfected in African green monkey COS-7 cell... | 35964426 |
| Estrogen receptor | EC50 | = | 16.48 | nM | 7.78 | Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by lucif... | 20408532 |
| Estrogen receptor | EC50 | = | 21.1 | nM | 7.68 | Agonist activity at human ER-alpha transfected in African green monkey COS-7 cel... | 35964426 |
| Estrogen receptor beta | EC50 | = | 34.59 | nM | 7.46 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor | IC50 | = | 245.47 | nM | 6.61 | Binding affinity to ERalpha by fluorescence polarization-based competitive bindi... | 20408532 |
| Estrogen receptor beta | IC50 | = | 319.15 | nM | 6.5 | Binding affinity to ERbeta by fluorescence polarization-based competitive bindin... | 20408532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408532 | 10.1021/jm901898a | Estrogen receptor beta | 5 |
| 20408532 | 10.1021/jm901898a | Estrogen receptor | 5 |
| 20408532 | 10.1021/jm901898a | MCF7 | 3 |
| 20408532 | 10.1021/jm901898a | Unchecked | 1 |
| 35964426 | 10.1016/j.ejmech.2022.114658 | Estrogen receptor beta | 1 |
| 35964426 | 10.1016/j.ejmech.2022.114658 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine