Compound Detail
CHEMBL544723
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COC(=O)c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL544723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDQBLJUKMYMVNZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL169162 |
| Active Moiety | CHEMBL169162 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
6.16
ALogP
7
HBA
1
HBD
76.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 30.0 | nM | 7.52 | Antagonism of estrogen action in a mammary tumor cell line was assayed via inhib... | 9003514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003514 | 10.1021/jm9606352 | Rattus norvegicus | 10 |
| 9003514 | 10.1021/jm9606352 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine