Compound Detail
CHEMBL178681
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N=Cc1ccc(-c2cccnc2)s1.N=Cc1ccc(-c2cccnc2)s1.NCc1ccc(-c2cccnc2)s1
Basic Information
| ChEMBL ID | CHEMBL178681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTPRWIIKNCIYOA-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
566.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.11 | 4.11 | 77500.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 4.11 | 4.11 | 77500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 3700.0 | nM | 5.43 | Inhibitory concentration value against human cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 3A4 | IC50 | = | 77500.0 | nM | 4.11 | Inhibitory concentration value against human cytochrome P-450 3A4 | 15634016 |
| Cytochrome P450 2E1 | IC50 | = | 77500.0 | nM | 4.11 | Inhibitory concentration value against human cytochrome P-450 2E1 | 15634016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | ADMET | 6 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 1 |
| 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