Compound Detail
CHEMBL3349128
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C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-].[K+]
Basic Information
| ChEMBL ID | CHEMBL3349128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPTBTTTYGOWNNK-SESNLFEMSA-M |
| Parent Compound | CHEMBL3558531 |
| Active Moiety | CHEMBL3558531 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
3.21
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 25.0 | nM | 7.6 | In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase | 3783591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3783591 | 10.1021/jm00161a028 | Steroid 5-alpha-reductase | 1 |
| 3783591 | 10.1021/jm00161a028 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine