Compound Detail
CHEMBL1087419
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Basic Information
| ChEMBL ID | CHEMBL1087419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFYZVZJXVRFMIW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.79
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.55 | 8.315 | 0.3 | 4 |
| MCF7 CHEMBL387 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.28 | nM | 9.55 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-4... | 30732944 |
| MCF7 | IC50 | = | 1.2 | nM | 8.92 | Antiproliferative activity against human MCF7 cells after 3 days by CellTiter-Gl... | 30732944 |
| Estrogen receptor | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-... | 19366247 |
| Estrogen receptor | IC50 | = | 13.0 | nM | 7.89 | Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat... | 19366247 |
| Estrogen receptor | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta... | 19366247 |
| Estrogen receptor beta | IC50 | = | 31.0 | nM | 7.51 | Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluo... | 19366247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366247 | 10.1021/jm900146e | Estrogen receptor | 5 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | Estrogen receptor | 2 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor beta | 1 |
| 19366247 | 10.1021/jm900146e | Rattus norvegicus | 1 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine