Compound Detail
CHEMBL4741481
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4741481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMTQWRMTZVSHNR-NHDOVPPCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
4.97
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 6.62 | 6.53 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at full length human ERbeta receptor assessed as transcriptiona... | 32912438 |
| Estrogen receptor beta | EC50 | = | 360.0 | nM | 6.44 | Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) m... | 32912438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32912438 | 10.1016/j.bmc.2020.115670 | Estrogen receptor beta | 4 |
Data from ChEMBL 36 via Core Engine