Compound Detail
CHEMBL3349549
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C[C@]12CCC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3349549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFSMLUZTOHJLKX-AYEIPMSGSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
5.95
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.88
IC50 1 meas. best 6.86
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 13.1 | nM | 7.88 | Competitive inhibition of human aromatase extracted from placental microsomes by... | 26469743 |
| Aromatase | Ki | = | 16.5 | nM | 7.78 | Inhibition of aromatase cytochrome P450 19A1 | - |
| Aromatase | IC50 | = | 138.04 | nM | 6.86 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00440-5 | 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