Compound Detail
CHEMBL5190333
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C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5190333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULZZMPJXVPDYGL-FFHPPBJFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
6.34
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of rat liver microsomal SRD5A2 incubated for 60 mins by thin layer ch... | 35749841 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of rat liver microsomal SRD5A1 incubated for 60 mins by thin layer ch... | 35749841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35749841 | 10.1016/j.bmc.2022.116882 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 35749841 | 10.1016/j.bmc.2022.116882 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine