Compound Detail
CHEMBL520413
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 | CHEMBL520413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMSZYSVYDVBLRN-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
4.76
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.8
EC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 6.6 | 6.6 | 251.2 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50010000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.5 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 251.19 | nM | 6.6 | Agonist activity at human CB2 receptor expressed in yeast cells assessed as degr... | 19010671 |
| Cytochrome P450 2C9 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C9 | 19010671 |
| Cytochrome P450 2D6 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of CYP2D6 | 19010671 |
| Cytochrome P450 3A4 | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of CYP3A4 | 19010671 |
| Cytochrome P450 2C19 | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of CYP2C19 | 19010671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Liver microsomes | 2 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cannabinoid receptor 1 | 2 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cannabinoid receptor 2 | 2 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | No relevant target | 1 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cytochrome P450 1A2 | 1 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cytochrome P450 2C9 | 1 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cytochrome P450 2C19 | 1 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cytochrome P450 2D6 | 1 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cytochrome P450 3A4 | 1 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine