Compound Detail
CHEMBL194600
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O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(-c3ccccc3)nc3cc(O)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL194600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXUKGCZLLJMFFJ-QGOAFFKASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
7.16
ALogP
4
HBA
2
HBD
79.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.2
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Ki | = | 630.96 | nM | 6.2 | Binding affinity for human estrogen receptor beta | 15771467 |
| Estrogen receptor | IC50 | = | 2511.89 | nM | 5.6 | pIC50 for 1 nM estradiol-induced Ishikawa cell proliferation | 15771467 |
| Estrogen receptor | Ki | = | 3162.28 | nM | 5.5 | Binding affinity for human estrogen receptor alpha | 15771467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771467 | 10.1021/jm040154f | Estrogen receptor | 4 |
| 15771467 | 10.1021/jm040154f | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine