Compound Detail
CHEMBL24088
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C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL24088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOJPQMHAJQJQJK-XXRHFDIKSA-N |
4
Targets
6
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
5.81
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.52
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 7.52 | 7.52 | 30.0 | 3 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 CHEMBL1958 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 79.0 | % | Canis lupus familiaris |
| F | 80.0 | % | Canis lupus familiaris |
| T1/2 | 4.8 | hr | Canis lupus familiaris |
| T1/2 | 4.8 | 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 2 | IC50 | = | 0.09 | nM | 10.05 | Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... | 8277514 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 30.0 | nM | 7.52 | Binding affinity for human 5 alpha reductase 1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 30.0 | nM | 7.52 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 30.0 | nM | 7.52 | Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... | 8277514 |
| 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 | Ki | = | 150.0 | nM | 6.82 | Binding affinity for 3-beta-hydroxysteroid dehydrogenase | 9135028 |
| Unchecked | Ki | = | 150.0 | nM | 6.82 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
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 |
| 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 |
| 8057283 | 10.1021/jm00041a014 | Canis familiaris | 1 |
| 8057283 | 10.1021/jm00041a014 | ADMET | 1 |
| 8277514 | 10.1021/jm00078a022 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8277514 | 10.1021/jm00078a022 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8277514 | 10.1021/jm00078a022 | Rattus norvegicus | 1 |
| 8277514 | 10.1021/jm00078a022 | Canis familiaris | 1 |
| 8277514 | 10.1021/jm00078a022 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine