Compound Detail
CHEMBL381489
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CC(C)(C)C(=O)Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21
Basic Information
| ChEMBL ID | CHEMBL381489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFEFFYLNWHUHTO-DHUJRADRSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
7.89
ALogP
8
HBA
0
HBD
83.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 7.0 | 6.585 | 99.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 9.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 99.0 | nM | 7.0 | Inhibition of estrogen receptor in Ishikawa cells | 16722623 |
| Estrogen receptor | IC50 | = | 670.0 | nM | 6.17 | Inhibition of estrogen receptor in MCF7 cells | 16722623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722623 | 10.1021/jm060353u | Rattus norvegicus | 9 |
| 16722623 | 10.1021/jm060353u | Estrogen receptor | 5 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 16722623 | 10.1021/jm060353u | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine