Compound Detail
CHEMBL1258783
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1258783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRQKUNQOXNAYLJ-FAAAOKLOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
6.76
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.0
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 5.0 | 5.0 | 9954.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 4.87 | 4.87 | 13551.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 9954.05 | nM | 5.0 | Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD as... | 20812681 |
| Glucocorticoid receptor | IC50 | = | 13551.89 | nM | 4.87 | Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfect... | 20812681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20812681 | 10.1021/jm100563h | Estrogen receptor | 3 |
| 20812681 | 10.1021/jm100563h | Glucocorticoid receptor | 2 |
| 20812681 | 10.1021/jm100563h | Estrogen receptor beta | 2 |
| 20812681 | 10.1021/jm100563h | Mineralocorticoid receptor | 2 |
Data from ChEMBL 36 via Core Engine