Compound Detail
CHEMBL451623
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Basic Information
| ChEMBL ID | CHEMBL451623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWBMDFBDRYODFS-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
204.2
MW (Da)
2.58
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.97
Ki 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.27 | 6.27 | 540.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 540.0 | nM | 6.27 | Competitive inhibition of CYP2A6 (unknown origin) | 36889653 |
| Cytochrome P450 2A6 | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of CYP2A6 (unknown origin) | 36889653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36889653 | 10.1016/j.bmcl.2023.129206 | Cytochrome P450 2A6 | 3 |
| 18793855 | 10.1016/j.bmcl.2008.08.102 | Bursaphelenchus xylophilus | 1 |
| 36889653 | 10.1016/j.bmcl.2023.129206 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine