Compound Detail
CHEMBL502824
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Basic Information
| ChEMBL ID | CHEMBL502824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PECISPDQTYCDOA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
4.11
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.31 | 6.31 | 488.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.04 | 5.04 | 9070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human CYP11B2 expressed in hamster V79 MZh cells | 18672861 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 255.0 | nM | 6.59 | Inhibition of human CYP11B1 expressed in hamster V79 MZh cells | 18672861 |
| Cytochrome P450 1A2 | IC50 | = | 488.0 | nM | 6.31 | Inhibition of human recombinant CYP1A2 expressed in insect microsomes | 18672861 |
| Cytochrome P450 3A4 | IC50 | = | 9070.0 | nM | 5.04 | Inhibition of human recombinant CYP3A4 expressed in insect microsomes | 18672861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18672861 | 10.1021/jm800377h | Cytochrome P450 1A2 | 2 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 11B2, mitochondrial | 1 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 11B1, mitochondrial | 1 |
| 18672861 | 10.1021/jm800377h | Unchecked | 1 |
| 18672861 | 10.1021/jm800377h | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 18672861 | 10.1021/jm800377h | Aromatase | 1 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 2B6 | 1 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 2C9 | 1 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 2C19 | 1 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 2D6 | 1 |
| 18672861 | 10.1021/jm800377h | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine