Compound Detail
CHEMBL1098710
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CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
Basic Information
| ChEMBL ID | CHEMBL1098710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHDBCHPCPSSSIK-IXMNQFGQSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.31
ALogP
5
HBA
2
HBD
90.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.16
IC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 8.16 | 8.16 | 6.9 | 2 |
| Estrogen receptor beta CHEMBL242 | EC50 | 7.64 | 7.64 | 22.6 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 7.32 | 7.32 | 47.5 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.27 | 7.27 | 53.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 6.92 | nM | 8.16 | Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by lucif... | 20408532 |
| Estrogen receptor | EC50 | = | 6.918 | nM | 8.16 | Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by lucif... | 20408532 |
| Estrogen receptor beta | EC50 | = | 22.7 | nM | 7.64 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor beta | EC50 | = | 22.65 | nM | 7.64 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor | IC50 | = | 47.53 | nM | 7.32 | Binding affinity to ERalpha by fluorescence polarization-based competitive bindi... | 20408532 |
| Estrogen receptor beta | IC50 | = | 53.58 | nM | 7.27 | 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 | 6 |
| 20408532 | 10.1021/jm901898a | MCF7 | 3 |
| 20408532 | 10.1021/jm901898a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine