Compound Detail
CHEMBL3358192
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Basic Information
| ChEMBL ID | CHEMBL3358192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLWWQVDSQWYRIV-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
2.11
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 7.16 | 6.56 | 70.0 | 2 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 70.0 | nM | 7.16 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
| Cytochrome P450 2A6 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
| Cytochrome P450 2A6 | Ki | = | 1100.0 | nM | 5.96 | Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell syste... | 25458499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25458499 | 10.1016/j.bmc.2014.10.001 | Cytochrome P450 2A6 | 6 |
Data from ChEMBL 36 via Core Engine