Compound Detail
CHEMBL498783
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CCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL498783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSPBHPREQBXDKT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.9
MW (Da)
3.53
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.92
IC50 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.69 | 8.69 | 2.1 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 1.2 | nM | 8.92 | Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inh... | 18448340 |
| Cannabinoid receptor 1 | Ki | = | 2.06 | nM | 8.69 | Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of C... | 18448340 |
| Cannabinoid receptor 1 | IC50 | = | 3.07 | nM | 8.51 | Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decreas... | 18448340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cannabinoid receptor 1 | 3 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | No relevant target | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cytochrome P450 3A4 | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Rattus norvegicus | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cannabinoid receptor 2 | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine