Compound Detail
CHEMBL3358201
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Basic Information
| ChEMBL ID | CHEMBL3358201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHFQWFNNJCRAEH-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
178.3
MW (Da)
2.02
ALogP
3
HBA
1
HBD
24.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Kd 1 meas. best 4.22
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 800.0 | nM | 6.1 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
| Cytochrome P450 2A6 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
| Unchecked | Kd | = | 60000.0 | nM | 4.22 | Binding affinity to Escherichia coli ThiM TPP riboswitch | 37186875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25458499 | 10.1016/j.bmc.2014.10.001 | Cytochrome P450 2A6 | 3 |
| 37186875 | 10.1021/acs.jmedchem.3c00034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine