Compound Detail
CHEMBL178453
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Basic Information
| ChEMBL ID | CHEMBL178453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYVWGQYBWPFUKK-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
206.2
MW (Da)
3.30
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas.
Ki 2 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 4.35 | 4.35 | 44500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 44500.0 | nM | 4.35 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | Ki | = | 44500.0 | nM | 4.35 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220979 | 10.1021/jm0503704 | Cytochrome P450 11B2, mitochondrial | 2 |
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 1 |
| 16220979 | 10.1021/jm0503704 | Cytochrome P450 11B1, mitochondrial | 1 |
| 16220979 | 10.1021/jm0503704 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 16220979 | 10.1021/jm0503704 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine