Compound Detail
CHEMBL3311223
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Basic Information
| ChEMBL ID | CHEMBL3311223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKIZMJLDZKXRKA-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
3.56
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.8 | 16000.0 | 4 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.46 | 4.46 | 35000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPL... | 24948565 |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromin... | - |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Liver Cytochrome P450 Enzymes: Pooled human liver microsome suspen... | - |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition Assay: Pooled human liver microsome suspension (20 mg/mL) was diluted... | - |
| Cytochrome P450 2C19 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromin... | - |
| Cytochrome P450 2C19 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of Liver Cytochrome P450 Enzymes: Pooled human liver microsome suspen... | - |
| Cytochrome P450 2C19 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition Assay: Pooled human liver microsome suspension (20 mg/mL) was diluted... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24948565 | 10.1016/j.bmcl.2014.05.068 | Candida albicans | 2 |
| 24948565 | 10.1016/j.bmcl.2014.05.068 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine