Compound Detail
CHEMBL2282050
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C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cccc(OCCCn4ccnc4)c3)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2282050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROHZDDWWOUFWCK-WMEBYZSTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
6.45
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.36 | 5.36 | 4400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of aromatase in Homo sapiens (human) placental microsome assessed as ... | - |
| Aromatase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of aromatase (unknown origin) | 26301554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0059-1 | Aromatase | 2 |
| 26301554 | 10.1016/j.ejmech.2015.08.010 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine