Compound Detail
CHEMBL4791102
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL4791102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WORXJAUBQRKOSP-RAEIRWBESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
784.9
MW (Da)
6.66
ALogP
7
HBA
2
HBD
101.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Estrogen receptor CHEMBL4523681 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Estrogen receptor | IC50 | = | 0.6 | nM | 9.22 | Protac activity at CRBN/ERalpha in human MCF7 cells assessed as induction of ERa... | 33335653 |
| Estrogen receptor | IC50 | = | 3.7 | nM | 8.43 | Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha li... | 33335653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335653 | 10.1021/acsmedchemlett.0c00589 | Estrogen receptor | 1 |
| 33335653 | 10.1021/acsmedchemlett.0c00589 | Protein cereblon/Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine