Compound Detail
CHEMBL4518390
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COc1c([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F
Basic Information
| ChEMBL ID | CHEMBL4518390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEIAHMFXVQYONO-WLXWTCBRSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.80
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.9 | 8.55 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0082 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.259 | nM | 8.9 | Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculo... | 30640465 |
| Estrogen receptor | IC50 | = | 6.31 | nM | 8.2 | Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in mu... | 30640465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30640465 | 10.1021/acs.jmedchem.8b01837 | ADMET | 3 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | Estrogen receptor | 2 |
| 30640465 | 10.1021/acs.jmedchem.8b01837 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine