Compound Detail
CHEMBL1628170
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C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](Sc4ccc(/C=C/C(=O)O)cc4)[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL1628170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIZXBSNGLJKBHP-CWNSALFVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
5.48
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 13.0 | nM | 7.89 | Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen ... | 10673099 |
| Estrogen receptor beta | IC50 | = | 21.0 | nM | 7.68 | Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta | 10673099 |
| Estrogen receptor | IC50 | = | 46.0 | nM | 7.34 | Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha | 10673099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10673099 | 10.1016/s0960-894x(99)00648-4 | Estrogen receptor | 3 |
| 10673099 | 10.1016/s0960-894x(99)00648-4 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine