Compound Detail
CHEMBL557981
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CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL557981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIIWQTPLOBXMPA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196715 |
| Active Moiety | CHEMBL1196715 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
6.07
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Ki 2 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2724 | Ki | 8.94 | 8.94 | 1.1 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 8.47 | 8.395 | 3.4 | 2 |
| Estrogen receptor beta CHEMBL3021 | Ki | 7.62 | 7.62 | 24.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 1.15 | nM | 8.94 | Binding affinity for rat estrogen receptor alpha | 16250633 |
| Estrogen receptor | IC50 | = | 3.4 | nM | 8.47 | Half maximal inhibitory concentration against estrogen-induced proliferation of ... | 16250633 |
| Estrogen receptor | IC50 | = | 4.78 | nM | 8.32 | Inhibitory concentration against estrogen-induced proliferation of Ishikawa uter... | 16250633 |
| Estrogen receptor beta | Ki | = | 24.1 | nM | 7.62 | Binding affinity for rat estrogen receptor beta | 16250633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250633 | 10.1021/jm050723z | Estrogen receptor | 4 |
| 16250633 | 10.1021/jm050723z | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine