Compound Detail
CHEMBL1085566
N-(7'-(2-CHLOROPHENYL)-6'-(4-CHLOROPHENYL)-3',4'-DIHYDROSPIRO[CYCLOHEXANE-1,2'-PYRANO[2,3-B]PYRIDINE]-4'-YL)-2-HYDROXY-2-METHYLPROPANAMIDE (ENANTIOMERIC MIX) Enter ChEMBL ID:
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CC(C)(O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL1085566 |
| Name | N-(7'-(2-CHLOROPHENYL)-6'-(4-CHLOROPHENYL)-3',4'-DIHYDROSPIRO[CYCLOHEXANE-1,2'-PYRANO[2,3-B]PYRIDINE]-4'-YL)-2-HYDROXY-2-METHYLPROPANAMIDE (ENANTIOMERIC MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTPSWDIIQDVVTK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
7.14
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 9.15 | 8.45 | 0.7 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 5.5 | 5.21 | 3200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 0.7 | nM | 9.15 | Binding affinity to human CB1 receptor | 20483606 |
| Cannabinoid receptor 1 | IC50 | = | 18.0 | nM | 7.75 | Binding affinity to human CB1 receptor | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 3200.0 | nM | 5.5 | Binding affinity to human CB2 receptor | 20483606 |
| Cannabinoid receptor 2 | IC50 | = | 12000.0 | nM | 4.92 | 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 | Brain | 1 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | Plasma | 1 |
| 20483606 | 10.1016/j.bmcl.2010.04.071 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine