Compound Detail
CHEMBL2179107
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CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
Basic Information
| ChEMBL ID | CHEMBL2179107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMKRZIKUGNDODB-XOJMLDNQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.49
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.21 | 5.745 | 619.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 619.44 | nM | 6.21 | Inhibition of aromatase (unknown origin) | 33017749 |
| Aromatase | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of human placental aromatase using [3H]-1beta-androstenedione as subs... | 22951074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22951074 | 10.1021/jm300930n | Aromatase | 2 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine