Compound Detail
CHEMBL3358227
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Basic Information
| ChEMBL ID | CHEMBL3358227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPAFHZDRYAWZOB-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
224.1
MW (Da)
2.74
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Ki 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 8600.0 | nM | 5.07 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
| Cytochrome P450 2A6 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25458499 | 10.1016/j.bmc.2014.10.001 | Cytochrome P450 2A6 | 3 |
Data from ChEMBL 36 via Core Engine