Compound Detail
CHEMBL2113268
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C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@@H]3CO3)[C@@H]1CCC2=O
Basic Information
| ChEMBL ID | CHEMBL2113268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJIMEQLZIHUANY-MIBLLKTRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.86
ALogP
3
HBA
0
HBD
46.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | Ki | 6.12 | 6.12 | 753.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 753.0 | nM | 6.12 | Inhibition of human placental Cytochrome P450 19A1 | 2016709 |
| Aromatase | Ki | = | 753.0 | nM | 6.12 | Competitive inhibition of human aromatase extracted from placental microsomes by... | 26469743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2016709 | 10.1021/jm00108a016 | Aromatase | 1 |
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine