Compound Detail
CHEMBL246341
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C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC=C[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL246341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCUZTHQKZLCKKU-ZXCCYJNTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.5
MW (Da)
3.84
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
EC50 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.88 | 6.88 | 132.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.65 | 5.65 | 2240.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 5.31 | 5.31 | 4893.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 85.0 | nM | 7.07 | Binding affinity to androgen receptor | 17448656 |
| Estrogen receptor beta | EC50 | = | 132.0 | nM | 6.88 | Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transa... | 17448656 |
| Estrogen receptor beta | IC50 | = | 157.0 | nM | 6.8 | Binding affinity to human recombinant ERbeta by scintillation proximity assay | 17448656 |
| Estrogen receptor | IC50 | = | 2240.0 | nM | 5.65 | Binding affinity to human recombinant ERalpha by scintillation proximity assay | 17448656 |
| Estrogen receptor | EC50 | = | 4893.0 | nM | 5.31 | Agonist activity at human recombinant ERalpha expressed in HEK293 cells by trans... | 17448656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Unchecked | 3 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor beta | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine