Compound Detail
CHEMBL17206
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CCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL17206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAPWPJPYGFXASA-AHSFVRJSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.7
MW (Da)
5.65
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Androgen receptor CHEMBL3056 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 9.57 | nM | 8.02 | In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells | 7707319 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 14.0 | nM | 7.85 | In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfect... | 7707319 |
| Androgen receptor | IC50 | = | 58.0 | nM | 7.24 | In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-se... | 7707319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707319 | 10.1021/jm00007a013 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 7707319 | 10.1021/jm00007a013 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 7707319 | 10.1021/jm00007a013 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine