Compound Detail
CHEMBL3085538
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C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
Basic Information
| ChEMBL ID | CHEMBL3085538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CECSFCKUXJBSMW-IWEWVUNSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
5.27
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.58
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 8.16 | 8.16 | 6.9 | 2 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 CHEMBL1958 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 6.9 | nM | 8.16 | Binding affinity for human 5 alpha reductase 1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 6.9 | nM | 8.16 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | Ki | = | 180.0 | nM | 6.75 | Binding affinity for 3-beta-hydroxysteroid dehydrogenase | 9135028 |
| Unchecked | Ki | = | 180.0 | nM | 6.75 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 8057283 | 10.1021/jm00041a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8057283 | 10.1021/jm00041a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8057283 | 10.1021/jm00041a014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine