Compound Detail
CHEMBL4540042
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CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4540042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAIZUAWLKOHMOP-ZOIXLQFFSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.49
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 8.48 | 8.14 | 3.3 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 7.8 | 7.62 | 16.0 | 2 |
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 | = | 3.3 | nM | 8.48 | Inhibition of human type 2 5alpha reductase | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of type 1 5alpha reductase in rat prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of type 2 5alpha reductase in rat prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of type 1 5alpha reductase in human prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of type 2 5alpha reductase in human prostate | 29400967 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human type 1 5alpha reductase | 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