Compound Detail
CHEMBL4249273
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Basic Information
| ChEMBL ID | CHEMBL4249273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPUPSNATXJVJDE-WGCRICIGSA-N |
3
Targets
5
Activities
2
Assay Types
27
PK Parameters
6
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
5.05
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
EC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 710.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 308.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 256.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 106.83 | ng.hr.mL-1 | Mus musculus |
| AUC | 153.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 124.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5386.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 580.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 890.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 956.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 443.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 900.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 1235.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1055.0 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 0.5867 | hr | Mus musculus |
| T1/2 | 0.7883 | hr | Mus musculus |
| T1/2 | 1.0 | hr | - |
| T1/2 | 0.2167 | hr | Mus musculus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 0.15 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
| Tmax | 1.0 | hr | Mus musculus |
| Vd | 68.04 | L.kg-1 | Mus musculus |
| Vd | 2.156 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]CP-55,940 from rat brain Cb1 receptor | 30122284 |
| Cannabinoid receptor 2 | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in H... | 30122284 |
| Cannabinoid receptor 2 | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in H... | 30122284 |
| Cannabinoid receptor 1 | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at recombinant rat Cb1 receptor expressed in HEK293 cells asses... | 30122284 |
| Cannabinoid receptor 2 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells ass... | 30122284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122284 | 10.1016/j.bmc.2018.08.003 | ADMET | 30 |
| 30122284 | 10.1016/j.bmc.2018.08.003 | Mus musculus | 10 |
| 30122284 | 10.1016/j.bmc.2018.08.003 | Cannabinoid receptor 1 | 5 |
| 30122284 | 10.1016/j.bmc.2018.08.003 | Rattus norvegicus | 5 |
| 30122284 | 10.1016/j.bmc.2018.08.003 | Cannabinoid receptor 2 | 4 |
| 30122284 | 10.1016/j.bmc.2018.08.003 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine