Compound Detail
CHEMBL465470
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Basic Information
| ChEMBL ID | CHEMBL465470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIKKKFAHHSRGPP-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
5.59
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.77
EC50 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 4.9 | 4.9 | 12589.2 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 266720000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 2.3 | 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 | = | 12.59 | nM | 7.9 | Agonist activity at human CB2 receptor expressed in yeast cells assessed as degr... | 19010671 |
| Cannabinoid receptor 1 | EC50 | = | 12589.25 | nM | 4.9 | Agonist activity at human CB1 receptor expressed in yeast cells assessed as degr... | 19010671 |
| Cytochrome P450 2C9 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP2C9 | 19010671 |
| Cytochrome P450 1A2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of CYP1A2. | 19010671 |
| Cytochrome P450 2C19 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of CYP2C19 | 19010671 |
| Cytochrome P450 3A4 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of CYP3A4 | 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