Compound Detail
CHEMBL3753169
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CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3753169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFQGCFSQXXEGDT-XUHKJIGQSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
314.5
MW (Da)
4.72
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Ki 1 meas. best 8.06
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 8.8 | nM | 8.06 | Competitive inhibition of human aromatase extracted from placental microsomes by... | 26469743 |
| Aromatase | IC50 | = | 89.0 | nM | 7.05 | Inhibition of human aromatase extracted from placental microsomes using [1beta-3... | 26469743 |
| Aromatase | IC50 | = | 88.92 | nM | 7.05 | Inhibition of aromatase (unknown origin) | 33017749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 2 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine