Compound Detail
CHEMBL574965
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COc1cc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3c(C)ccc3C)c2C)c(Br)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL574965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAUPZBVHOMKGCO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.4
MW (Da)
6.61
ALogP
7
HBA
1
HBD
79.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.84 | 6.84 | 144.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.26 | 6.26 | 553.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 144.0 | nM | 6.84 | Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... | 19595596 |
| Cannabinoid receptor 2 | Ki | = | 553.0 | nM | 6.26 | Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... | 19595596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19595596 | 10.1016/j.bmc.2009.06.027 | Unchecked | 1 |
| 19595596 | 10.1016/j.bmc.2009.06.027 | Cannabinoid receptor 2 | 1 |
| 19595596 | 10.1016/j.bmc.2009.06.027 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine