Compound Detail
CHEMBL4448909
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COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4448909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDGINAZHIFIWPZ-KJWBCHNUSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.1
MW (Da)
7.04
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.22
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 40000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.1 | mL.min-1.kg-1 | Mus musculus |
| F | 100.0 | % | Mus musculus |
| Fu | 0.004 | - | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 0.6 | nM | 9.22 | Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI med... | 30587451 |
| MCF7 | IC50 | = | 2.1 | nM | 8.68 | 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 | ADMET | 6 |
| 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 |
| 30587451 | 10.1016/j.bmcl.2018.12.042 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine