Compound Detail
CHEMBL77024
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C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL77024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMINZTNMQYSSFY-ILAFJMMVSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.7
MW (Da)
4.99
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.8 | 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 1 | Ki | = | 11.0 | nM | 7.96 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| Unchecked | Ki | = | 78.0 | nM | 7.11 | 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 |
| 8057283 | 10.1021/jm00041a014 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine