Compound Detail
CHEMBL373626
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C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL373626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNXHSGKYYXSHMP-HTAPYJJXSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
490.9
MW (Da)
6.44
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 9.3 | 9.28 | 0.5 | 3 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1200.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cell... | 17181138 |
| Cannabinoid receptor 1 | IC50 | = | 0.54 | nM | 9.27 | Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells | 18570365 |
| Cannabinoid receptor 1 | IC50 | = | 0.54 | nM | 9.27 | Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expr... | 20643546 |
| Cannabinoid receptor 2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cell... | 17181138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18570365 | 10.1021/jm800219f | Rattus norvegicus | 4 |
| 17181138 | 10.1021/jm060978s | Cannabinoid receptor 1 | 1 |
| 17181138 | 10.1021/jm060978s | Cannabinoid receptor 2 | 1 |
| 17181138 | 10.1021/jm060978s | Homo sapiens | 1 |
| 18570365 | 10.1021/jm800219f | Cannabinoid receptor 1 | 1 |
| 20643546 | 10.1016/j.bmcl.2010.06.127 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine