Compound Detail
CHEMBL3754046
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C#C[C@@H](OC(C)=O)[C@@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3754046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTBPDDRBTVTJBK-DWMUTGGPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
2.81
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | Ki | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 75000.0 | nM | 4.12 | Competitive inhibition of human aromatase extracted from placental microsomes by... | 26469743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine