Compound Detail
CHEMBL226589
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C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
Basic Information
| ChEMBL ID | CHEMBL226589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQQDTULJOCPGJD-UQBPGWFLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
5.64
ALogP
5
HBA
1
HBD
84.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 0.8 | nM | 9.1 | Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells | 17608398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17608398 | 10.1021/jm070131b | Cannabinoid receptor 1 | 1 |
| 17608398 | 10.1021/jm070131b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine