Compound Detail
CHEMBL3349181
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CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3349181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVYKDVIWDWBQOJ-LHCIGQOGSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
374.6
MW (Da)
3.99
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.39
Ki 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.39 | 7.39 | 41.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | Ki | = | 29.0 | nM | 7.54 | Apparent inhibitory constant value for rat prostatic steroid 5-alpha reductase w... | 3783591 |
| Steroid 5-alpha-reductase | IC50 | = | 41.0 | nM | 7.39 | In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase | 3783591 |
| Steroid 5-alpha-reductase | IC50 | = | 41.0 | nM | 7.39 | Compound was tested for the inhibitory activity against Steroid 5-alpha-reductas... | 9871588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3783591 | 10.1021/jm00161a028 | Steroid 5-alpha-reductase | 3 |
| 3783591 | 10.1021/jm00161a028 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 2 |
| 3783591 | 10.1021/jm00161a028 | Androgen receptor | 2 |
| 6502599 | 10.1021/jm00378a028 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9871588 | 10.1016/s0960-894x(98)00044-4 | Steroid 5-alpha-reductase | 1 |
| 9871588 | 10.1016/s0960-894x(98)00044-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine