Compound Detail
CHEMBL1096975
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CCOC(=O)C1(C(=O)OCC)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
Basic Information
| ChEMBL ID | CHEMBL1096975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLOGBMJEHQPRAF-OLGNUNBWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
5.35
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.85
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 7.85 | 7.85 | 14.1 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.76 | 6.76 | 174.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 6.31 | 6.31 | 492.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.96 | 5.96 | 1083.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 14.06 | nM | 7.85 | Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by lucif... | 20408532 |
| Estrogen receptor beta | EC50 | = | 175.39 | nM | 6.76 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor beta | EC50 | = | 174.0 | nM | 6.76 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor | IC50 | = | 492.04 | nM | 6.31 | Binding affinity to ERalpha by fluorescence polarization-based competitive bindi... | 20408532 |
| Estrogen receptor beta | IC50 | = | 1083.93 | nM | 5.96 | Binding affinity to ERbeta by fluorescence polarization-based competitive bindin... | 20408532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408532 | 10.1021/jm901898a | Estrogen receptor beta | 6 |
| 20408532 | 10.1021/jm901898a | Estrogen receptor | 5 |
| 20408532 | 10.1021/jm901898a | MCF7 | 3 |
| 20408532 | 10.1021/jm901898a | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine