Compound Detail
CHEMBL391795
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CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL391795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXSSYAVCFIIHEF-RBZZARIASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
304.5
MW (Da)
4.06
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 16.0 | nM | 7.8 | Binding affinity to human recombinant ERbeta by scintillation proximity assay | 17448656 |
| Androgen receptor | IC50 | = | 88.0 | nM | 7.06 | Binding affinity to androgen receptor | 17448656 |
| Estrogen receptor | IC50 | = | 2330.0 | nM | 5.63 | Binding affinity to human recombinant ERalpha by scintillation proximity assay | 17448656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Unchecked | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor | 1 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor beta | 1 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine