Compound Detail
CHEMBL445627
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CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3c(C(F)(F)F)cccc3C(F)(F)F)[C@@]2(C)CCC1=O
Basic Information
| ChEMBL ID | CHEMBL445627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHMZOHFSSLVUJN-SVOZXSLJSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
6.97
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.40
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.72 | 7.72 | 19.0 | 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 | = | 0.1 | nM | 10.0 | Inhibitory activity measured on human steroid 5-alpha-reductase type 2 | 7629802 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 0.2 | nM | 9.7 | Inhibition of recombinant steroid 5-alpha-reductase type I | 7629802 |
| Unchecked | Ki | = | 19.0 | nM | 7.72 | Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydroge... | 7629802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 7629802 | 10.1021/jm00014a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine