Compound Detail
CHEMBL487381
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FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)o2)CC1
Basic Information
| ChEMBL ID | CHEMBL487381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMMDQQCYEUMSNY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
625.2
MW (Da)
6.89
ALogP
8
HBA
0
HBD
87.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 6.02 | 6.02 | 948.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 0.93 | nM | 9.03 | Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum ... | 18954042 |
| Cannabinoid receptor 2 | IC50 | = | 948.0 | nM | 6.02 | Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells... | 18954042 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18954042 | 10.1021/jm800843r | Cannabinoid receptor 2 | 1 |
| 18954042 | 10.1021/jm800843r | Cannabinoid receptor 1 | 1 |
| 18954042 | 10.1021/jm800843r | Unchecked | 1 |
| 18954042 | 10.1021/jm800843r | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine