Compound Detail
CHEMBL412907
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Basic Information
| ChEMBL ID | CHEMBL412907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVQOWITXJGHARO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
5.08
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.53
EC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 7.96 | 7.96 | 11.1 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.53 | 7.53 | 29.8 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 11.1 | nM | 7.96 | Effective concentration required for agonistic activity in MCF-7 cell lines deri... | 15125923 |
| Estrogen receptor | IC50 | = | 29.8 | nM | 7.53 | In vitro concentration required to inhibit [3H]estradiol binding to human estrog... | 15125923 |
| Estrogen receptor beta | IC50 | = | 99.0 | nM | 7.0 | 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