Compound Detail
CHEMBL517646
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Basic Information
| ChEMBL ID | CHEMBL517646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSZNJMNZSVCMKK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
5.17
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.68
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.37
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.1 | 7.1 | 79.4 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 250050000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | ml/min | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| Vd | 2.4 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 79.43 | nM | 7.1 | Agonist activity at human CB2 receptor expressed in yeast cells assessed as degr... | 19010671 |
| Cytochrome P450 2C9 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of CYP2C9 | 19010671 |
| Cytochrome P450 2D6 | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of CYP2D6 | 19010671 |
| Cytochrome P450 2C19 | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of CYP2C19 | 19010671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Rattus norvegicus | 8 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Cannabinoid receptor 1 | 3 |
| 19010671 | 10.1016/j.bmcl.2008.10.118 | Liver microsomes | 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 |
Data from ChEMBL 36 via Core Engine