Compound Detail
CHEMBL397344
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C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CCC5=O)[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL397344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFBVJMDFINYAJU-GXPUXGCPSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
300.4
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 |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.07
IC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 6.39 | 6.39 | 407.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 86.0 | nM | 7.07 | Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transa... | 17448656 |
| Estrogen receptor | EC50 | = | 407.0 | nM | 6.39 | Agonist activity at human recombinant ERalpha expressed in HEK293 cells by trans... | 17448656 |
| Estrogen receptor beta | IC50 | = | 1460.0 | nM | 5.84 | Binding affinity to human recombinant ERbeta by scintillation proximity assay | 17448656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor beta | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Unchecked | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine