Compound Detail
CHEMBL267385
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Basic Information
| ChEMBL ID | CHEMBL267385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJJCBDOVULVMNS-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.55
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Estrogen receptor CHEMBL2724 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.74 | 8.73 | 1.8 | 2 |
| Estrogen receptor beta CHEMBL3021 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity for estrogen receptor alpha | 14980690 |
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity for Human Estrogen receptor-alpha | 12565955 |
| Estrogen receptor | IC50 | = | 1.7 | nM | 8.77 | Binding affinity for Rat Estrogen receptor-alpha | 12565955 |
| Estrogen receptor beta | IC50 | = | 1.8 | nM | 8.74 | Binding affinity for estrogen receptor beta | 14980690 |
| Estrogen receptor beta | IC50 | = | 1.9 | nM | 8.72 | Binding affinity for Human Estrogen receptor-beta | 12565955 |
| Estrogen receptor beta | IC50 | = | 2.7 | nM | 8.57 | Binding affinity foor Rat Estrogen receptor-beta | 12565955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565955 | 10.1016/s0960-894x(02)00985-x | Estrogen receptor | 2 |
| 12565955 | 10.1016/s0960-894x(02)00985-x | Estrogen receptor beta | 2 |
| 14980690 | 10.1016/j.bmcl.2003.12.058 | Estrogen receptor | 1 |
| 14980690 | 10.1016/j.bmcl.2003.12.058 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine