Compound Detail
CHEMBL4169959
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CC1=C(c2ccccc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL4169959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSXDQUNPRHMXNG-SBCWPUQDSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
6.57
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1000.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.4 | nM | 9.4 | Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI med... | 30086626 |
| MCF7 | IC50 | = | 0.4 | nM | 9.4 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 30086626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30086626 | 10.1021/acs.jmedchem.8b00921 | Estrogen receptor | 2 |
| 30086626 | 10.1021/acs.jmedchem.8b00921 | Mus musculus | 1 |
| 30086626 | 10.1021/acs.jmedchem.8b00921 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine