Compound Detail
CHEMBL179589
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL179589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKRQVVOAAXTIGR-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
1
Known Names
Molecular Properties
170.2
MW (Da)
2.45
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.78
Ki 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.57 | 5.57 | 2700.0 | 2 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 4.78 | 4.78 | 16500.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.08 | 4.08 | 84230.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 2700.0 | nM | 5.57 | Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 | 15634016 |
| Cytochrome P450 2A6 | Ki | = | 2700.0 | nM | 5.57 | Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... | - |
| Cytochrome P450 2A6 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... | - |
| Cytochrome P450 2A6 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... | - |
| Cytochrome P450 3A4 | IC50 | = | 84230.0 | nM | 4.08 | Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... | - |
| Cytochrome P450 3A4 | IC50 | = | 84230.0 | nM | 4.08 | Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634016 | 10.1021/jm049696n | Cytochrome P450 2A6 | 1 |
Data from ChEMBL 36 via Core Engine