Compound Detail
CHEMBL4562048
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O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4562048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMYNYRJYFUCNJA-RYSIYLRZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.0
MW (Da)
8.46
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.1
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 0.8 | nM | 9.1 | Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI med... | 30587451 |
| MCF7 | IC50 | = | 4.2 | nM | 8.38 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 30587451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30587451 | 10.1016/j.bmcl.2018.12.042 | Estrogen receptor | 1 |
| 30587451 | 10.1016/j.bmcl.2018.12.042 | MCF7 | 1 |
| 30587451 | 10.1016/j.bmcl.2018.12.042 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine