Compound Detail
CHEMBL89994
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Basic Information
| ChEMBL ID | CHEMBL89994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PROUHBZGWQMIIU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.90
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.54 | 7.54 | 28.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.06 | 7.06 | 86.6 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.03 | 7.03 | 93.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 28.7 | nM | 7.54 | In vitro concentration required to inhibit [3H]estradiol binding to human estrog... | 15125923 |
| MCF7 | IC50 | = | 86.6 | nM | 7.06 | Inhibitory concentration required for antagonistic activity in MCF-7 cell lines ... | 15125923 |
| Estrogen receptor beta | IC50 | = | 93.3 | nM | 7.03 | In vitro concentration required to inhibit [3H]estradiol binding to human estrog... | 15125923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125923 | 10.1016/j.bmcl.2004.03.077 | MCF7 | 2 |
| 15125923 | 10.1016/j.bmcl.2004.03.077 | Estrogen receptor | 1 |
| 15125923 | 10.1016/j.bmcl.2004.03.077 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine