Compound Detail
CHEMBL539453
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Basic Information
| ChEMBL ID | CHEMBL539453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBPIPTVHZGVQAP-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.01
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 7.52 | 6.54 | 30.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha | 20675132 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17... | 20675132 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 230.2 | nM | 6.64 | Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha | 19608417 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 25160.0 | nM | 4.6 | Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17... | 19608417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19608417 | 10.1016/j.bmcl.2009.06.070 | Steroid 17-alpha-hydroxylase/17,20 lyase | 3 |
| 20675132 | 10.1016/j.bmcl.2010.02.100 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
Data from ChEMBL 36 via Core Engine