Compound Detail
CHEMBL1257168
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COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1257168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEMUNPYCULMNPI-CTMVVQSOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
7.06
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 5.39 | 5.39 | 4027.2 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 5.29 | 5.29 | 5188.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 4027.17 | nM | 5.39 | Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD as... | 20812681 |
| Estrogen receptor beta | EC50 | = | 5188.0 | nM | 5.29 | Agonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD ass... | 20812681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20812681 | 10.1021/jm100563h | Estrogen receptor beta | 3 |
| 20812681 | 10.1021/jm100563h | Estrogen receptor | 3 |
| 20812681 | 10.1021/jm100563h | Mineralocorticoid receptor | 2 |
| 20812681 | 10.1021/jm100563h | Glucocorticoid receptor | 2 |
Data from ChEMBL 36 via Core Engine