Compound Detail
CHEMBL312186
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Basic Information
| ChEMBL ID | CHEMBL312186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBBAWACESCACAP-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
284.2
MW (Da)
2.81
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.77
EC50 2 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 7.67 | 7.67 | 21.4 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 5.87 | 5.87 | 1340.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 1.7 | nM | 8.77 | Binding affinity towards human estrogen receptor beta (ERbeta) | 12824043 |
| Estrogen receptor | EC50 | = | 21.4 | nM | 7.67 | Agonist activity at human ERalpha expressed in yeast cells | 28319389 |
| Estrogen receptor | IC50 | = | 28.0 | nM | 7.55 | Binding affinity towards human estrogen receptor alpha(ERalpha) | 12824043 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human 17beta-HSD1 expressed in HEK293 cell lysates incubated for 1... | 28319389 |
| Aryl hydrocarbon receptor | EC50 | = | 1340.0 | nM | 5.87 | Agonist activity at human AHR expressed in yeast cells | 28319389 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 1... | 28319389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824043 | 10.1016/s0960-894x(03)00394-9 | Estrogen receptor beta | 2 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | Unchecked | 2 |
| 12824043 | 10.1016/s0960-894x(03)00394-9 | Estrogen receptor | 1 |
| 29932657 | 10.1021/acs.jnatprod.8b00182 | RAW264.7 | 1 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | Estrogen receptor | 1 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine