Compound Detail
CHEMBL447481
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL447481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKIDFNNNXAJZLV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
184.2
MW (Da)
3.35
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A5 CHEMBL4085 | IC50 | 5.39 | 5.39 | 4100.0 | 2 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.17 | 5.17 | 6698.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A5 | IC50 | = | 4100.0 | nM | 5.39 | Inhibitory concentration against mouse cytochrome P450 2A5 | 15658857 |
| Cytochrome P450 2A5 | IC50 | = | 4102.04 | nM | 5.39 | Inhibition of mouse CYP2A5 | 19110342 |
| Cytochrome P450 2A6 | IC50 | = | 6700.0 | nM | 5.17 | Inhibitory concentration against human cytochrome P450 2A6 | 15658857 |
| Cytochrome P450 2A6 | IC50 | = | 6698.85 | nM | 5.17 | Inhibition of human CYP2A6 | 19110342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A6 | 1 |
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A5 | 1 |
| 15658857 | 10.1021/jm049536b | ADMET | 1 |
| 19110342 | 10.1016/j.ejmech.2008.11.010 | Cytochrome P450 2A5 | 1 |
| 19110342 | 10.1016/j.ejmech.2008.11.010 | Cytochrome P450 2A6 | 1 |
Data from ChEMBL 36 via Core Engine