Compound Detail
CHEMBL497557
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CC(C)C(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL497557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWWGUVKCDIOPIQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
504.0
MW (Da)
5.62
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.62
IC50 1 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Rattus norvegicus CHEMBL376 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.31 | 5.31 | 4945.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 0.24 | nM | 9.62 | Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inh... | 18448340 |
| Cannabinoid receptor 1 | Ki | = | 0.41 | nM | 9.39 | Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of C... | 18448340 |
| Cannabinoid receptor 1 | IC50 | = | 0.54 | nM | 9.27 | Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decreas... | 18448340 |
| Rattus norvegicus | Ki | = | 4.4 | nM | 8.36 | Ex vivo receptor occupancy by displacement of [3H]CP-55940 from rat CB1 receptor... | 18448340 |
| Cannabinoid receptor 2 | Ki | = | 4945.0 | nM | 5.31 | Antagonist activity at human CB2 receptor in SF9 cells assessed as inhibition of... | 18448340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Rattus norvegicus | 13 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cannabinoid receptor 1 | 3 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Plasma | 2 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Brain | 2 |
| 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 | Homo sapiens | 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