Compound Detail
CHEMBL4464136
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COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CCC2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4464136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQJCNJNXJOVYNW-ZDZQMEADSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
7.82
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.4
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 75000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.8 | mL.min-1.kg-1 | Mus musculus |
| F | 80.0 | % | Mus musculus |
| Fu | 0.002 | - | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 0.4 | nM | 9.4 | Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI med... | 30587451 |
| MCF7 | IC50 | = | 0.9 | nM | 9.05 | 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