Compound Detail
CHEMBL1097377
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
Basic Information
| ChEMBL ID | CHEMBL1097377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWBDNWNLHQUHKB-PUHDZGQXSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
5.17
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.71
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.1
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.1 | 8.27 | 0.8 | 2 |
| Estrogen receptor beta CHEMBL242 | EC50 | 7.89 | 7.73 | 12.8 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 7.13 | 7.13 | 74.3 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.12 | 7.12 | 76.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 0.8 | nM | 9.1 | Agonist activity at human ER-alpha transfected in African green monkey COS-7 cel... | 35964426 |
| Estrogen receptor beta | EC50 | = | 12.79 | nM | 7.89 | Agonist activity at human ER-beta transfected in African green monkey COS-7 cell... | 35964426 |
| Estrogen receptor beta | EC50 | = | 26.67 | nM | 7.57 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor | EC50 | = | 35.97 | nM | 7.44 | Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by lucif... | 20408532 |
| Estrogen receptor | IC50 | = | 74.3 | nM | 7.13 | Binding affinity to ERalpha by fluorescence polarization-based competitive bindi... | 20408532 |
| Estrogen receptor beta | IC50 | = | 76.38 | nM | 7.12 | 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