Compound Detail
CHEMBL441622
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CC1=C(c2ccc(OC(=O)C(C)(C)C)cc2)[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(OC(=O)C(C)(C)C)ccc21
Basic Information
| ChEMBL ID | CHEMBL441622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEKMGABCSLYWOP-PGUFJCEWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
8.52
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Ki 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 7.44 | 7.44 | 36.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 4.22 | nM | 8.38 | Apparent binding affinity against estradiol-stimulated T-47D cell proliferation | 9216828 |
| Estrogen receptor | IC50 | = | 36.2 | nM | 7.44 | Inhibition of estradiol-stimulated T-47D cell proliferation. | 9216828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216828 | 10.1021/jm970095o | Estrogen receptor | 14 |
Data from ChEMBL 36 via Core Engine