Compound Detail
CHEMBL179628
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Basic Information
| ChEMBL ID | CHEMBL179628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YISGXSKMDDTTPE-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
205.3
MW (Da)
3.13
ALogP
3
HBA
0
HBD
22.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.4
Ki 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.18 | 5.18 | 6600.0 | 2 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.4 | 4.4 | 39800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 6600.0 | nM | 5.18 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | Ki | = | 6600.0 | nM | 5.18 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
| Cytochrome P450 2A6 | IC50 | = | 39800.0 | nM | 4.4 | Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... | - |
| Cytochrome P450 2A6 | IC50 | = | 39800.0 | nM | 4.4 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 1 |
Data from ChEMBL 36 via Core Engine