Compound Detail
CHEMBL4785948
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(-c2ccccc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4785948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBJGVFATVAILGR-YWBWYGPRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
4.72
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 8.68 | 8.45 | 2.1 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 2.1 | nM | 8.68 | Agonist activity at full length human ERbeta receptor assessed as transcriptiona... | 32912438 |
| Estrogen receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at full length human ERalpha receptor assessed as transcription... | 32912438 |
| Estrogen receptor beta | EC50 | = | 6.0 | nM | 8.22 | 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 | 3 |
| 32912438 | 10.1016/j.bmc.2020.115670 | Estrogen receptor | 2 |
| 32912438 | 10.1016/j.bmc.2020.115670 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine