Compound Detail
CHEMBL16863
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CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)CCC(C)(C)C)C3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL16863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAPCTYIHYYGVQQ-AXXVANDLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
5.11
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.63 | 8.63 | 2.4 | 1 |
| Androgen receptor CHEMBL3056 | IC50 | 6.77 | 6.77 | 171.0 | 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 | = | 2.35 | nM | 8.63 | In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells | 7707319 |
| Androgen receptor | IC50 | = | 171.0 | nM | 6.77 | 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