Compound Detail
CHEMBL1084129
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Basic Information
| ChEMBL ID | CHEMBL1084129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOJRQQVBJKHPBA-LJAQVGFWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
5.94
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.05 | 6.9033 | 9.0 | 3 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 9.0 | nM | 8.05 | Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillat... | 19366247 |
| Estrogen receptor beta | IC50 | = | 28.0 | nM | 7.55 | Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluo... | 19366247 |
| Estrogen receptor | IC50 | = | 133.0 | nM | 6.88 | Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-... | 19366247 |
| Estrogen receptor | IC50 | = | 1660.0 | nM | 5.78 | Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta... | 19366247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366247 | 10.1021/jm900146e | Estrogen receptor | 5 |
| 19366247 | 10.1021/jm900146e | Rattus norvegicus | 2 |
| 19366247 | 10.1021/jm900146e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine