Compound Detail
CHEMBL283430
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C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL283430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBYABNFXUAVLAL-OFZUXSOTSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
7.10
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.45
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 9.22 | 9.22 | 0.6 | 2 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 CHEMBL1958 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.31 | 6.31 | 490.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 74.0 | % | Canis lupus familiaris |
| T1/2 | 19.0 | 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 | = | 0.6 | nM | 9.22 | Binding affinity for human 5 alpha reductase 1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 0.6 | nM | 9.22 | Inhibition of recombinant steroid 5-alpha-reductase type I | 7629802 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | Ki | = | 490.0 | nM | 6.31 | Binding affinity for 3-beta-hydroxysteroid dehydrogenase | 9135028 |
| Unchecked | Ki | = | 490.0 | nM | 6.31 | Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydroge... | 7629802 |
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 |
| 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 |
| 7629802 | 10.1021/jm00014a015 | Rattus norvegicus | 1 |
| 7629802 | 10.1021/jm00014a015 | Canis familiaris | 1 |
| 7629802 | 10.1021/jm00014a015 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine