Compound Detail
CHEMBL4294403
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C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL4294403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMZWGPWEKIKJBB-CLRPQTJXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
4.61
ALogP
3
HBA
1
HBD
45.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.37 | 6.37 | 428.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 428.0 | nM | 6.37 | Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutan... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 428.0 | nM | 6.37 | Enzyme Activity Assay: Complementary assays were utilized for the quantitative c... | - |
Data from ChEMBL 36 via Core Engine