Compound Detail
CHEMBL198411
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Basic Information
| ChEMBL ID | CHEMBL198411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRUZUCBHVAMRMC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.1
MW (Da)
4.08
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.67 | 6.67 | 212.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 6.67 | 6.67 | 212.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 4.3 | nM | 8.37 | Binding affinity for human Estrogen receptor beta | 16098741 |
| Steroid hormone receptor ERR1 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human ERalpha | 17482813 |
| Estrogen receptor | IC50 | = | 212.0 | nM | 6.67 | Binding affinity for human Estrogen receptor alpha | 16098741 |
| Steroid hormone receptor ERR2 | IC50 | = | 212.0 | nM | 6.67 | Inhibition of human ERbeta | 17482813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16098741 | 10.1016/j.bmcl.2005.07.008 | Estrogen receptor | 2 |
| 16098741 | 10.1016/j.bmcl.2005.07.008 | Estrogen receptor beta | 1 |
| 17482813 | 10.1016/j.bmcl.2007.04.068 | Steroid hormone receptor ERR1 | 1 |
| 17482813 | 10.1016/j.bmcl.2007.04.068 | Steroid hormone receptor ERR2 | 1 |
| 17482813 | 10.1016/j.bmcl.2007.04.068 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine