Compound Detail
CHEMBL80520
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CCC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(CC)CC)[C@@]2(C)CCC1=O
Basic Information
| ChEMBL ID | CHEMBL80520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUWFKXUAXIZLAM-YMYWZCFKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
4.55
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.33
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 47.0 | nM | 7.33 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 180.0 | nM | 6.75 | In vitro inhibitory activity against human type 2 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 4100.0 | nM | 5.39 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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