Compound Detail
CHEMBL392000
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C=CC[C@@H]1C2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C=C)CC[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL392000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFAZSAAUQAPBJT-NJRYMHDPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
4.64
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.52 | 5.52 | 3020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to androgen receptor | 17448656 |
| Estrogen receptor beta | IC50 | = | 3020.0 | nM | 5.52 | 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 | Unchecked | 3 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor beta | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine