Compound Detail
CHEMBL572097
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C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
Basic Information
| ChEMBL ID | CHEMBL572097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLUIJMJNGMMQKT-CCLHPLFOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
6.48
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | EC50 | = | 1.9 | nM | 8.72 | Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAM... | 19632830 |
| Cannabinoid receptor 1 | IC50 | = | 10.1 | nM | 8.0 | Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CH... | 19632830 |
| Cannabinoid receptor 2 | IC50 | = | 117.0 | nM | 6.93 | Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CH... | 19632830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19632830 | 10.1016/j.bmcl.2009.07.046 | Cannabinoid receptor 1 | 2 |
| 19632830 | 10.1016/j.bmcl.2009.07.046 | Cannabinoid receptor 2 | 1 |
| 19632830 | 10.1016/j.bmcl.2009.07.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine