Compound Detail
CHEMBL44643
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O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2cc[n+]([O-])cc2)sc2cc(O)ccc12
Basic Information
| ChEMBL ID | CHEMBL44643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRHGYSJUWORFDU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
5.00
ALogP
6
HBA
1
HBD
76.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 100.0 | nM | 7.0 | 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 | 6 |
| 9003514 | 10.1021/jm9606352 | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine