Compound Detail
CHEMBL139604
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Basic Information
| ChEMBL ID | CHEMBL139604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUNGCZLFHHXKBX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
218.2
MW (Da)
1.74
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 27000.0 | nM | 4.57 | Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-h... | 16248836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804693 | 10.1021/jm981032o | Potassium voltage-gated channel subfamily A member 1 | 2 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 2A6 | 2 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 2B6 | 2 |
Data from ChEMBL 36 via Core Engine