Compound Detail
CHEMBL308234
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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 | CHEMBL308234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEKMGABCSLYWOP-DHUJRADRSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
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
Ki 4 meas. best 10.8
IC50 2 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | Ki | 10.8 | 9.43 | 0.0 | 4 |
| Estrogen receptor CHEMBL2093866 | IC50 | 9.85 | 9.37 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 0.016 | nM | 10.8 | Apparent binding affinity against estradiol-stimulated T-47D cell proliferation | 9216828 |
| Estrogen receptor | Ki | = | 0.023 | nM | 10.64 | Stimulation of alkaline phosphatase activity in human endometrial Ishikawa cells... | 9216828 |
| Estrogen receptor | IC50 | = | 0.14 | nM | 9.85 | Inhibition of estradiol-stimulated T-47D cell proliferation. | 9216828 |
| Estrogen receptor | IC50 | = | 1.3 | nM | 8.89 | Stimulation of alkaline phosphatase activity in human endometrial Ishikawa cells... | 9216828 |
| Estrogen receptor | Ki | = | 4.71 | nM | 8.33 | Inhibition of estradiol binding to estrogen receptor in Human Breast cancer cyto... | 9216828 |
| Estrogen receptor | Ki | = | 11.14 | nM | 7.95 | Apparent inhibition constant for estrogen receptor in Human uterine cytosol in 3... | 9216828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216828 | 10.1021/jm970095o | Estrogen receptor | 27 |
| 19772289 | 10.1021/jm900921c | 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 | 2 |
Data from ChEMBL 36 via Core Engine