Compound Detail
CHEMBL314953
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C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL314953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STPPVJHFCUPUSB-VQWWMEOXSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.1
MW (Da)
6.14
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.01 | 6.405 | 97.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 74.0 | % | Canis lupus familiaris |
| T1/2 | 12.0 | 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 | = | 0.07 | nM | 10.15 | Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as bind... | 7629802 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 0.12 | nM | 9.92 | Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2 | 7629802 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 6.8 | nM | 8.17 | Inhibition of recombinant steroid 5-alpha-reductase type I | 7629802 |
| Unchecked | Ki | = | 97.0 | nM | 7.01 | Inhibition of recombinant rat adrenal 3-beta-hydroxy-delta-5-steroid dehydrogena... | 7629802 |
| Unchecked | Ki | = | 1600.0 | nM | 5.8 | 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 | 2 |
| 7629802 | 10.1021/jm00014a015 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 2 |
| 7629802 | 10.1021/jm00014a015 | Unchecked | 2 |
| 7629802 | 10.1021/jm00014a015 | Rattus norvegicus | 1 |
| 7629802 | 10.1021/jm00014a015 | ADMET | 1 |
| 7629802 | 10.1021/jm00014a015 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine