Compound Detail
CHEMBL110001
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CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL110001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQVOTCCORNBNKJ-BKTYCQFOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
6.06
ALogP
3
HBA
0
HBD
63.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | Ki | 7.52 | 7.41 | 30.0 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 30.0 | nM | 7.52 | Inhibition of type-2 human steroid 5-alpha-reductase. | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 50.0 | nM | 7.3 | Compound was tested for inhibitory activity against human prostatic Steroid 5-al... | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 4200.0 | nM | 5.38 | Inhibition of type-1 human steroid 5-alpha-reductase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00054-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/0960-894X(96)00054-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| - | 10.1016/S0960-894X(01)81084-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| - | 10.1016/S0960-894X(01)81084-2 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine