Compound Detail
CHEMBL306554
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CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(c2ccccc2)c2ccccc2)[C@@]2(C)CCC(=O)C=C12
Basic Information
| ChEMBL ID | CHEMBL306554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZTHGPFXLVWJQY-TZSNOKOGSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
6.15
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.96 | 7.96 | 11.0 | 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 | = | 0.2 | nM | 9.7 | In vitro inhibitory activity against human type 2 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 6.4 | nM | 8.19 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| Unchecked | Ki | = | 11.0 | nM | 7.96 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 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 |
| 8057283 | 10.1021/jm00041a014 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine