Compound Detail
CHEMBL3753447
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C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3753447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORKDNWIQCNZPMX-UELGWYSCSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
6.11
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Ki 1 meas. best 8.15
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 7.0 | nM | 8.15 | Competitive inhibition of human aromatase extracted from placental microsomes by... | 26469743 |
| Aromatase | IC50 | = | 7.691 | nM | 8.11 | Inhibition of aromatase (unknown origin) | 33017749 |
| Aromatase | IC50 | = | 63.68 | nM | 7.2 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 2 |
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine