Compound Detail
CHEMBL466191
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Basic Information
| ChEMBL ID | CHEMBL466191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIJJJJWZXATIQL-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
5.41
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.55
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.3 | 7.3 | 50.1 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.6 | 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 | = | 50.12 | nM | 7.3 | Agonist activity at human CB2 receptor expressed in yeast cells assessed as degr... | 19010671 |
| Cytochrome P450 2D6 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of CYP2D6 | 19010671 |
| Cytochrome P450 2C9 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of CYP2C9 | 19010671 |
| Cytochrome P450 2C19 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of CYP2C19 | 19010671 |
| Cytochrome P450 3A4 | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of CYP3A4 | 19010671 |
| Cytochrome P450 1A2 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of CYP1A2. | 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 | No relevant target | 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 | 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