Compound Detail
CHEMBL179399
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Basic Information
| ChEMBL ID | CHEMBL179399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWYNAQVMYILNCY-UHFFFAOYSA-O |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
0.90
ALogP
1
HBA
1
HBD
32.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.12
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.1 | 4.1 | 79500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 130.0 | nM | 6.89 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | IC50 | = | 750.0 | nM | 6.12 | Inhibitory concentration value against human cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2E1 | IC50 | = | 4100.0 | nM | 5.39 | Inhibitory concentration value against human cytochrome P-450 2E1 | 15634016 |
| Cytochrome P450 2C9 | IC50 | = | 79500.0 | nM | 4.1 | Inhibitory concentration against human cytochrome P-450 2C9 | 15634016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | ADMET | 6 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 2 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 3A4 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2E1 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2B6 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2C9 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2C19 | 1 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine