Compound Detail
CHEMBL1083025
N-(6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-2,2-DIMETHYL-3,4-DIHYDRO-2H-PYRANO[2,3-B]PYRIDIN-4-YL)-3-HYDROXYPROPANAMIDE (ENANTIOMERIC MIX) Enter ChEMBL ID:
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CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
Basic Information
| ChEMBL ID | CHEMBL1083025 |
| Name | N-(6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-2,2-DIMETHYL-3,4-DIHYDRO-2H-PYRANO[2,3-B]PYRIDIN-4-YL)-3-HYDROXYPROPANAMIDE (ENANTIOMERIC MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQVVMULTZQAZBA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.8
MW (Da)
6.48
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.42
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.77 | 8.31 | 1.7 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 5.61 | 5.44 | 2460.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 85.0 | % | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 1.7 | nM | 8.77 | Binding affinity to human CB1 receptor | 20483606 |
| Cannabinoid receptor 1 | IC50 | = | 14.0 | nM | 7.85 | Binding affinity to human CB1 receptor | 20483606 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human ERG | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 2460.0 | nM | 5.61 | Binding affinity to human CB2 receptor | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 5400.0 | nM | 5.27 | Binding affinity to human CB2 receptor | 20483606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Rattus norvegicus | 5 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 1 | 2 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Cannabinoid receptor 2 | 2 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine