Compound Detail
CHEMBL3623216
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C[C@]12CC(C#N)=C(O)C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3623216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNPBBBQFDAPUSS-KJXREMBBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.51
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.0 | 5.9933 | 1000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of aromatase (unknown origin) | 26301554 |
| Aromatase | IC50 | = | 1019.8 | nM | 5.99 | Inhibition of human aromatase extracted from placental microsomes using [1beta-3... | 26469743 |
| Aromatase | IC50 | = | 1019.8 | nM | 5.99 | Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedi... | 26689671 |
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 |
| 26689671 | 10.1021/acs.jmedchem.5b01281 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine