Compound Detail
CHEMBL2112888
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL2112888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCDOTKKMWJSPAV-FFIDVGPSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
4.69
ALogP
3
HBA
1
HBD
45.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human progesterone 17-alpha-hydroxylase. | 9876107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9876107 | 10.1021/jm981017j | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine