Compound Detail
CHEMBL1778071
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CC(C)(C)N(C(=O)C1CSCN1C(=O)C1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1778071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCVRPJCPBRDPMA-KKNFFQFGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
3.23
ALogP
6
HBA
2
HBD
115.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 7.06 | 7.06 | 88.0 | 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 | IC50 | = | 87.98 | nM | 7.06 | Inhibition of rat 5-alpha-reductase type 2 by Lineweaver-Burk plot | 21515045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515045 | 10.1016/j.bmcl.2011.03.102 | Rattus norvegicus | 12 |
| 21515045 | 10.1016/j.bmcl.2011.03.102 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine