Compound Detail
CHEMBL325917
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 | CHEMBL325917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXWVFZFZYXOBTA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
196.1
MW (Da)
2.93
ALogP
0
HBA
1
HBD
15.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
Kd 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | Kd | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.19 | 5.16 | 6400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 | Kd | = | 5000.0 | nM | 5.3 | Binding affinity towards Nurr1 ligand binding domain (unknown origin) measured b... | 35797147 |
| Cytochrome P450 2A6 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumari... | 22019468 |
| Cytochrome P450 2A6 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163202 | 10.1021/jm030561b | Cyclin-dependent kinase 5/CDK5 activator 1 | 2 |
| 15163202 | 10.1021/jm030561b | Glycogen synthase kinase-3 | 2 |
| 25458499 | 10.1016/j.bmc.2014.10.001 | Cytochrome P450 2A6 | 2 |
| 36426237 | 10.1039/d2md00161f | Casein kinase II subunit alpha | 2 |
| 22019468 | 10.1016/j.bmc.2011.09.054 | Cytochrome P450 2A6 | 1 |
| 35797147 | 10.1021/acs.jmedchem.2c00585 | Nuclear receptor subfamily 4 group A member 2 | 1 |
Data from ChEMBL 36 via Core Engine