Compound Detail
CHEMBL453169
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Basic Information
| ChEMBL ID | CHEMBL453169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAIWXNYKRBBVSH-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
3.49
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.82 | 5.82 | 1521.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.68 | 4.68 | 21070.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.34 | 4.34 | 45800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.31 | 4.31 | 48970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| Cmax | 5.993 | nM | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
| Tmax | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human CYP11B2 expressed in hamster V79 MZh cells | 18672861 |
| Cytochrome P450 1A2 | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of human recombinant CYP1A2 expressed in insect microsomes | 18672861 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 1521.0 | nM | 5.82 | Inhibition of human CYP11B1 expressed in hamster V79 MZh cells | 18672861 |
| Cytochrome P450 2D6 | IC50 | = | 11100.0 | nM | 4.96 | Inhibition of human recombinant CYP2D6 expressed in insect microsomes | 18672861 |
| Cytochrome P450 3A4 | IC50 | = | 21070.0 | nM | 4.68 | Inhibition of human recombinant CYP3A4 expressed in insect microsomes | 18672861 |
| Cytochrome P450 2C19 | IC50 | = | 45800.0 | nM | 4.34 | Inhibition of human recombinant CYP2C19 expressed in insect microsomes | 18672861 |
| Cytochrome P450 2C9 | IC50 | = | 48970.0 | nM | 4.31 | Inhibition of human recombinant CYP2C9 expressed in insect microsomes | 18672861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18672861 | 10.1021/jm800377h | Rattus norvegicus | 4 |
| 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