Compound Detail
CHEMBL277224
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CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL277224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBUBNNZIJZMUDV-WBDNBOLYSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
6.86
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.45
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 8.06 | 8.06 | 8.8 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.85 | 6.325 | 140.0 | 2 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 CHEMBL1958 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 67.0 | % | Canis lupus familiaris |
| T1/2 | 8.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 0.1 | nM | 10.0 | Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as bind... | 7629802 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 0.17 | nM | 9.77 | Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2 | 7629802 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 8.8 | nM | 8.06 | Binding affinity for human 5 alpha reductase 1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 8.8 | nM | 8.06 | Inhibition of recombinant steroid 5-alpha-reductase type I | 7629802 |
| Unchecked | Ki | = | 140.0 | nM | 6.85 | Inhibition of recombinant rat adrenal 3-beta-hydroxy-delta-5-steroid dehydrogena... | 7629802 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | Ki | = | 1600.0 | nM | 5.8 | Binding affinity for 3-beta-hydroxysteroid dehydrogenase | 9135028 |
| Unchecked | Ki | = | 1600.0 | nM | 5.8 | Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydroge... | 7629802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 2 |
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 2 |
| 7629802 | 10.1021/jm00014a015 | Unchecked | 2 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 9135028 | 10.1021/jm960697s | 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | 1 |
| 7629802 | 10.1021/jm00014a015 | Rattus norvegicus | 1 |
| 7629802 | 10.1021/jm00014a015 | ADMET | 1 |
| 7629802 | 10.1021/jm00014a015 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine