Compound Detail
CHEMBL178708
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Basic Information
| ChEMBL ID | CHEMBL178708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAFODGXPXFMOJK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
1
Publications
0
Known Names
Molecular Properties
173.2
MW (Da)
2.15
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.12 | 4.12 | 76700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.533 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2E1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... | - |
| Cytochrome P450 2C19 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... | - |
| Cytochrome P450 3A4 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... | - |
| Cytochrome P450 2C9 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... | - |
| Cytochrome P450 2B6 | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... | - |
| Cytochrome P450 2D6 | IC50 | = | 76700.0 | nM | 4.12 | Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 1 |
Data from ChEMBL 36 via Core Engine