Compound Detail
CHEMBL256753
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CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL256753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DARUPYPUJIPCQB-NYSBEXSLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.4
MW (Da)
4.18
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.37
Ki 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 4.3 | nM | 8.37 | Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay | 18430570 |
| Cannabinoid receptor 2 | Ki | = | 9.4 | nM | 8.03 | Displacement of [3H]CP-55940 from human cloned CB2 receptor | 18430570 |
| Cannabinoid receptor 1 | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]CP-55940 from human cloned CB1 receptor | 18430570 |
| Cannabinoid receptor 1 | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at human cloned CB1 receptor by [35S]GTPgammaS binding assay | 18430570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18430570 | 10.1016/j.bmcl.2008.04.006 | Cannabinoid receptor 1 | 2 |
| 18430570 | 10.1016/j.bmcl.2008.04.006 | Cannabinoid receptor 2 | 2 |
| 18430570 | 10.1016/j.bmcl.2008.04.006 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine