Compound Detail
CHEMBL4569322
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C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4569322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUHBWKJGTVFTMR-QKONGSNMSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
6.04
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.46
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 8.74 | 8.22 | 1.8 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.41 | 8.055 | 3.9 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human type 2 5alpha reductase | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of human type 1 5alpha reductase | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of type 1 5alpha reductase in human prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of type 2 5alpha reductase in human prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of type 1 5alpha reductase in rat prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of type 2 5alpha reductase in rat prostate | 29400967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29400967 | 10.1021/acs.jmedchem.7b01788 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 3 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 3 |
Data from ChEMBL 36 via Core Engine