Compound Detail
CHEMBL5177342
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H]1OC(=O)C[C@]12O
Basic Information
| ChEMBL ID | CHEMBL5177342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLUGVTJBNRSIKH-UQZPWQSVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
2.90
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 10.85 | 10.85 | 0.0 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 0.014 | nM | 10.85 | Modulation of ER-alpha (unknown origin) | 35964426 |
| Estrogen receptor beta | EC50 | = | 23.0 | nM | 7.64 | Modulation of ER-beta (unknown origin) | 35964426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 15 |
| - | 10.6019/CHEMBL5303304 | U2OS | 10 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| 35964426 | 10.1016/j.ejmech.2022.114658 | Estrogen receptor | 1 |
| 35964426 | 10.1016/j.ejmech.2022.114658 | Estrogen receptor beta | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine