Compound Detail
CHEMBL2112738
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CC(=O)O[C@H]1CCC[C@@]2(CO)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2112738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSJZHRQZVXIRAK-MGURBANRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
3.42
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of aromatase activity in human placental microsomes determined by rad... | 11708928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708928 | 10.1021/jm010282t | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine