Compound Detail
CHEMBL1628080
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=O)CBr
Basic Information
| ChEMBL ID | CHEMBL1628080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAUDLNNWQPHUCE-FJWRRNOESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
3.49
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2304421 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 9700.0 | nM | 5.01 | Irreversible inhibition of [3H]estradiol binding to lamb uterine estrogen recept... | 7608900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608900 | 10.1021/jm00013a011 | Estrogen receptor | 5 |
Data from ChEMBL 36 via Core Engine