Compound Detail
CHEMBL1628199
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CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1C(=O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1628199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGAMWWULGQRYLA-XBYJKWJISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.9
MW (Da)
7.73
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
EC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.48 | 6.885 | 33.0 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 28.0 | nM | 7.55 | Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen ... | 10673099 |
| Estrogen receptor | IC50 | = | 33.0 | nM | 7.48 | Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha | 10673099 |
| Estrogen receptor beta | IC50 | = | 37.0 | nM | 7.43 | Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta | 10673099 |
| Estrogen receptor | IC50 | = | 519.0 | nM | 6.29 | Antagonist effect on transcriptional activation in MCF-7 cells expressing estrog... | 10673099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10673099 | 10.1016/s0960-894x(99)00648-4 | Estrogen receptor | 3 |
| 10673099 | 10.1016/s0960-894x(99)00648-4 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine