Compound Detail
CHEMBL4554587
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O=C(O)/C=C/c1ccc(/C(=C(\c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4554587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOILVSCVARXPFJ-APVGTODLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.0
MW (Da)
7.45
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.39
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 8.39 | 8.39 | 4.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 4.1 | nM | 8.39 | Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI med... | 30587451 |
| MCF7 | IC50 | = | 20.0 | nM | 7.7 | 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 | 2 |
| 30587451 | 10.1016/j.bmcl.2018.12.042 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine