Compound Detail
CHEMBL3623214
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C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3ccnc3)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3623214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYOXIARGQUYXDO-RMLDPDKQSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
3.91
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.8 | 6.7933 | 160.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of aromatase (unknown origin) | 26301554 |
| Aromatase | IC50 | = | 159.96 | nM | 6.8 | Inhibition of aromatase (unknown origin) | 33017749 |
| Aromatase | IC50 | = | 168.0 | nM | 6.78 | Inhibition of aromatase (unknown origin) | 26469743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26301554 | 10.1016/j.ejmech.2015.08.010 | Aromatase | 1 |
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine