Compound Detail
CHEMBL183333
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Basic Information
| ChEMBL ID | CHEMBL183333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNKMMFVVMHOSMW-KAYWLYCHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
5.99
ALogP
4
HBA
1
HBD
32.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.25 | nM | 9.6 | Inhibition of MCF-7 cell proliferation | 15664843 |
| Estrogen receptor | IC50 | = | 0.6 | nM | 9.22 | Binding affinity for human estrogen receptor alpha | 15664843 |
| Estrogen receptor beta | IC50 | = | 2.1 | nM | 8.68 | Binding affinity for human estrogen receptor beta | 15664843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664843 | 10.1016/j.bmcl.2004.11.018 | Estrogen receptor | 4 |
| 15664843 | 10.1016/j.bmcl.2004.11.018 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine