Compound Detail
CHEMBL398455
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C=C[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL398455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHJRJDWXSJEGFJ-BPSSIEEOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
316.5
MW (Da)
4.23
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.59
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 6.08 | 6.08 | 842.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay | 17890084 |
| Estrogen receptor beta | IC50 | = | 255.0 | nM | 6.59 | Binding affinity at human recombinant ERbeta | 17890084 |
| Androgen receptor | IC50 | = | 842.0 | nM | 6.08 | Binding affinity at AR | 17890084 |
| Estrogen receptor | IC50 | = | 5300.0 | nM | 5.28 | Binding affinity at human recombinant ERalpha | 17890084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Estrogen receptor | 3 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Estrogen receptor beta | 3 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Unchecked | 3 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine