Compound Detail
CHEMBL449038
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Basic Information
| ChEMBL ID | CHEMBL449038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXWNIQDCNWCKPB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.1
MW (Da)
7.11
ALogP
6
HBA
2
HBD
71.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 6.18 | 6.18 | 666.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.63 | 5.63 | 2360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 666.0 | nM | 6.18 | Displacement of [3H]estradiol from human recombinant ERalpha | 17489582 |
| Estrogen receptor beta | IC50 | = | 2360.0 | nM | 5.63 | Displacement of [3H]estradiol from human recombinant ERbeta | 17489582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17489582 | 10.1021/jm070079j | Estrogen receptor | 2 |
| 17489582 | 10.1021/jm070079j | Estrogen receptor beta | 2 |
| 17489582 | 10.1021/jm070079j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine