Compound Detail
CHEMBL5077976
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Basic Information
| ChEMBL ID | CHEMBL5077976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKAQZTHKVRIQNF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
4.47
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.38 | 4.38 | 41700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 76.0 | nM | 7.12 | Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarizat... | 34364162 |
| MCF-10A | IC50 | = | 41700.0 | nM | 4.38 | Antiproliferative activity against human MCF-10A cells assessed as reduction in ... | 34364162 |
| MCF7 | IC50 | = | 53000.0 | nM | 4.28 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 34364162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34364162 | 10.1016/j.ejmech.2021.113733 | Aromatase | 1 |
| 34364162 | 10.1016/j.ejmech.2021.113733 | Estrogen receptor | 1 |
| 34364162 | 10.1016/j.ejmech.2021.113733 | MCF7 | 1 |
| 34364162 | 10.1016/j.ejmech.2021.113733 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine