Compound Detail
CHEMBL45107
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CCOP(=O)(OCC)c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL45107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCJPDSRYWLQWPG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
7.26
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 200.0 | nM | 6.7 | Antagonist effect in breast tissue was assayed by inhibition of estrogen stimula... | - |
| Estrogen receptor | IC50 | = | 200.0 | nM | 6.7 | Antagonism of estrogen action in a mammary tumor cell line was assayed via inhib... | 9003514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00130-3 | Estrogen receptor | 2 |
| 9003514 | 10.1021/jm9606352 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine