Compound Detail
CHEMBL4777960
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COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)COC1
Basic Information
| ChEMBL ID | CHEMBL4777960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGWMCTXWIRQTOT-CLYVBNDRSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.93
ALogP
6
HBA
1
HBD
62.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.6 | 8.81 | 0.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.25 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.2512 | nM | 9.6 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-... | 32910656 |
| Estrogen receptor | IC50 | = | 3.7 | nM | 8.43 | ERalpha binding assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 3.981 | nM | 8.4 | Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (2... | 32910656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32910656 | 10.1021/acs.jmedchem.0c01163 | Estrogen receptor | 5 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | ADMET | 2 |
| 32910656 | 10.1021/acs.jmedchem.0c01163 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine