Compound Detail
CHEMBL3085568
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CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)[O-])[C@@]3(C)CC[C@@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3085568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUWHODIVIHOSHO-ULLJXSFRSA-M |
| Parent Compound | CHEMBL3140206 |
| Active Moiety | CHEMBL3140206 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.5
MW (Da)
3.55
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase | 3783591 |
| Androgen receptor | IC50 | = | 9100.0 | nM | 5.04 | In vitro antagonist activity against rat prostatic androgen receptor (AR) | 3783591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3783591 | 10.1021/jm00161a028 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 3783591 | 10.1021/jm00161a028 | Steroid 5-alpha-reductase | 1 |
| 3783591 | 10.1021/jm00161a028 | Androgen receptor | 1 |
| 6502599 | 10.1021/jm00378a028 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine