Compound Detail
CHEMBL4293668
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C[C@]12CC[C@H](O)CC1=C([N+](=O)[O-])C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4293668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPUVDOBOJISLQZ-PYIPEPBXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
5.00
ALogP
4
HBA
1
HBD
76.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.74 | 6.74 | 183.0 | 2 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.08 | 6.08 | 831.0 | 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 | = | 183.0 | nM | 6.74 | Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutan... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 183.0 | nM | 6.74 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
| Steroid 21-hydroxylase | IC50 | = | 831.0 | nM | 6.08 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
Data from ChEMBL 36 via Core Engine