Compound Detail
CHEMBL578029
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CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL578029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXEBOZXNQWFPJZ-MOUSWJSXSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.6
MW (Da)
5.91
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibitory concentration on human 5-alpha reductase isozyme | 9135028 |
| Unchecked | Ki | = | 30.0 | nM | 7.52 | Apparent binding affinity on human 5-alpha reductase isozyme | 9135028 |
| Steroid 5-alpha-reductase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of rat 5-alpha reductase isozyme. | 9135028 |
| Steroid 5-alpha-reductase | Ki | = | 70.0 | nM | 7.16 | Apparent binding affinity on rat 5-alpha reductase isozyme | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Unchecked | 2 |
| 9135028 | 10.1021/jm960697s | Steroid 5-alpha-reductase | 2 |
| 19716209 | 10.1016/j.ejmech.2009.08.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine