Compound Detail
CHEMBL3686342
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CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1
Basic Information
| ChEMBL ID | CHEMBL3686342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKZUGYMHWVXZRF-HXTWZSKRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.47
ALogP
6
HBA
1
HBD
64.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL2470 | Ki | 9.1 | 8.69 | 0.8 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.74 | 8.22 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 0.8 | nM | 9.1 | Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors we... | - |
| Cannabinoid receptor 2 | Ki | = | 1.8 | nM | 8.74 | Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors we... | - |
| Cannabinoid receptor 2 | Ki | = | 5.2 | nM | 8.28 | Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors we... | - |
| Cannabinoid receptor 2 | Ki | = | 20.0 | nM | 7.7 | Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors we... | - |
Data from ChEMBL 36 via Core Engine