Compound Detail
CHEMBL539849
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Basic Information
| ChEMBL ID | CHEMBL539849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHBKQKPIKVVTEB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189985 |
| Active Moiety | CHEMBL1189985 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
6.37
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 9.7 | 9.32 | 0.2 | 2 |
| Estrogen receptor CHEMBL2724 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Estrogen receptor beta CHEMBL3021 | Ki | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.2 | nM | 9.7 | Half maximal inhibitory concentration against estrogen-induced proliferation of ... | 16250633 |
| Estrogen receptor | Ki | = | 0.2 | nM | 9.7 | Binding affinity for rat estrogen receptor alpha | 16250633 |
| Estrogen receptor beta | Ki | = | 0.7 | nM | 9.15 | Binding affinity for rat estrogen receptor beta | 16250633 |
| Estrogen receptor | IC50 | = | 1.14 | nM | 8.94 | Inhibitory concentration against estrogen-induced proliferation of Ishikawa uter... | 16250633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250633 | 10.1021/jm050723z | Estrogen receptor | 4 |
| 16250633 | 10.1021/jm050723z | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine