Compound Detail
CHEMBL3347370
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COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
Basic Information
| ChEMBL ID | CHEMBL3347370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTYAKTGPSFZMRK-GNXQHMNLSA-N |
| Parent Compound | CHEMBL1209708 |
| Active Moiety | CHEMBL1209708 |
2
Targets
3
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
397.6
MW (Da)
4.39
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
EC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 616.0 | ng.hr/g | Mus musculus |
| AUC | 253.0 | ng.hr.mL-1 | Mus musculus |
| CL | 77.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 270.0 | mL.min-1.g-1 | Mus musculus |
| CL | 270.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 1619.0 | ng/g | Mus musculus |
| Cmax | 1491.6 | nM | Mus musculus |
| T1/2 | 0.32 | hr | Mus musculus |
| Tmax | 0.05 | hr | Mus musculus |
| Tmax | 0.05 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]-CP55940 from human cannabinoid CB2 receptor expressed in Sf... | - |
| Cannabinoid receptor 1 | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]-CP55940 from human cannabinoid CB1 receptor expressed in Sf... | - |
| Cannabinoid receptor 1 | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-exp... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00022A | Mus musculus | 14 |
| - | 10.1039/C0MD00022A | Plasma | 6 |
| - | 10.1039/C0MD00022A | Brain | 3 |
| - | 10.1039/C0MD00022A | Cannabinoid receptor 1 | 3 |
| - | 10.1039/C0MD00022A | Unchecked | 2 |
| - | 10.1039/C0MD00022A | No relevant target | 2 |
| - | 10.1039/C0MD00022A | ADMET | 1 |
| - | 10.1039/C0MD00022A | Liver | 1 |
| - | 10.1039/C0MD00022A | Liver microsome | 1 |
| - | 10.1039/C0MD00022A | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine