Compound Detail
CHEMBL4096817
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Basic Information
| ChEMBL ID | CHEMBL4096817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKXQYXDJPQWPKD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
271.2
MW (Da)
2.35
ALogP
5
HBA
0
HBD
57.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11... | 28416132 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 520.0 | nM | 6.28 | Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-... | 28416132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 11B2, mitochondrial | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Cytochrome P450 11B1, mitochondrial | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Unchecked | 1 |
| 28416132 | 10.1016/j.bmcl.2017.04.021 | Liver | 1 |
Data from ChEMBL 36 via Core Engine