Compound Detail
CHEMBL1097284
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Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL1097284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVDRINLTAKNYIE-UZGUBXJASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
6.15
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.42
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.04
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 7.04 | 7.04 | 92.0 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.62 | 6.62 | 242.1 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.47 | 6.47 | 341.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 92.04 | nM | 7.04 | Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by lucif... | 20408532 |
| Estrogen receptor beta | EC50 | = | 242.1 | nM | 6.62 | Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by lucife... | 20408532 |
| Estrogen receptor | IC50 | = | 341.19 | nM | 6.47 | Binding affinity to ERalpha by fluorescence polarization-based competitive bindi... | 20408532 |
| Estrogen receptor beta | IC50 | = | 500.03 | nM | 6.3 | 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 | 5 |
| 20408532 | 10.1021/jm901898a | Estrogen receptor | 5 |
| 20408532 | 10.1021/jm901898a | MCF7 | 3 |
| 20408532 | 10.1021/jm901898a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine