Compound Detail
CHEMBL4450664
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CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](C#N)C3)cc2)Oc2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL4450664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBGBYTUKANTAHB-OORIHMLWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.39
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.8 | nM | 9.1 | Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERa... | 30655946 |
| MCF7 | IC50 | = | 3.6 | nM | 8.44 | Antiproliferative activity against human MCF7 cells after 5 days by CellTiter-Gl... | 30655946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655946 | 10.1021/acsmedchemlett.8b00414 | Estrogen receptor | 2 |
| 30655946 | 10.1021/acsmedchemlett.8b00414 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine