Compound Detail
CHEMBL3751881
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C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
Basic Information
| ChEMBL ID | CHEMBL3751881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPQYFKZBWJXPTC-KYOGTECMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
286.5
MW (Da)
5.15
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Ki 1 meas. best 8.51
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 3.1 | nM | 8.51 | Competitive inhibition of human aromatase extracted from placental microsomes af... | 26469743 |
| Aromatase | IC50 | = | 36.98 | nM | 7.43 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
| Aromatase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human placental microsome aromatase using [1beta3H]-androstenedion... | 30852901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852901 | 10.1021/acs.jmedchem.9b00157 | Aromatase | 2 |
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
| 30852901 | 10.1021/acs.jmedchem.9b00157 | MCF7 | 1 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine