Compound Detail
CHEMBL2112309
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C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C(F)F)[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2112309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWKOBGYDJILZHR-JLZSVDHQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
4.95
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 4.58 | 4.58 | 26000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental micros... | 1875347 |
| Aromatase | IC50 | = | 26001.6 | nM | 4.58 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875347 | 10.1021/jm00112a028 | Aromatase | 1 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine