Compound Detail
CHEMBL226591
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Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL226591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIYPJXKEMLKFMD-HFZDXXHNSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.30
ALogP
5
HBA
1
HBD
84.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
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 | 9.15 | 0.7 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 7.36 | 7.36 | 44.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.4 | 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 | Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells | 17608398 |
| Cannabinoid receptor 1 | IC50 | = | 0.7 | nM | 9.15 | Displacement of [3H]CP55940 from CB1 receptor | 21428406 |
| Cannabinoid receptor 2 | IC50 | = | 44.0 | nM | 7.36 | Agonist activity at human CB2R | 17608398 |
| Cannabinoid receptor 2 | IC50 | = | 44.0 | nM | 7.36 | Displacement of [3H]CP55940 from CB2 receptor | 21428406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17608398 | 10.1021/jm070131b | Rattus norvegicus | 2 |
| 17608398 | 10.1021/jm070131b | Cannabinoid receptor 1 | 1 |
| 17608398 | 10.1021/jm070131b | No relevant target | 1 |
| 17608398 | 10.1021/jm070131b | ADMET | 1 |
| 17608398 | 10.1021/jm070131b | Cannabinoid receptor 2 | 1 |
| 21428406 | 10.1021/jm2000536 | Unchecked | 1 |
| 21428406 | 10.1021/jm2000536 | Cannabinoid receptor 1 | 1 |
| 21428406 | 10.1021/jm2000536 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine