Compound Detail
CHEMBL3349126
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CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3349126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWUSEJQEGXLXIO-OCCJOITDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
371.6
MW (Da)
5.00
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 340.0 | nM | 6.47 | In vitro antagonist activity against rat prostatic androgen receptor (AR) | 3783591 |
| Steroid 5-alpha-reductase | IC50 | = | 760.0 | nM | 6.12 | Inhibition of Steroid 5-alpha-reductase from rat prostate | 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 |
Data from ChEMBL 36 via Core Engine