Compound Detail
CHEMBL201102
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COc1c(NC(C)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL201102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRJYGKRICFKEAO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.8
MW (Da)
6.19
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 24.0 | nM | 7.62 | Binding affinity at the CB1 receptor | 16263284 |
| Cannabinoid receptor 2 | IC50 | = | 1100.0 | nM | 5.96 | Binding affinity at the CB2 receptor | 16263284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16263284 | 10.1016/j.bmcl.2005.10.028 | Cannabinoid receptor 1 | 1 |
| 16263284 | 10.1016/j.bmcl.2005.10.028 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine