Compound Detail
CHEMBL86418
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C[C@]12CCC(C(=O)O)=CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL86418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZCCZZLCHJSNCZ-GDCZLOQASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.1
MW (Da)
7.43
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.55 | 6.55 | 280.0 | 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 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as bind... | 7629802 |
| Unchecked | Ki | = | 280.0 | nM | 6.55 | 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 | 1 |
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 7629802 | 10.1021/jm00014a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine