Table 1.
Compounds from Cannabis Sativa that were predicted as CB2-selective and are also dissimilar to the ChEMBL training set.
| Structure | Predicted Value | Similar Molecule for ChEMBL | Tanimoto Coefficient | |||
|---|---|---|---|---|---|---|
| CB1 pKi |
CB2 pKi |
Structure | CB1 pKi |
CB2 pKi |
||
C1 (4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4’-cyclohexane]-1’-yl) acetate |
5.46 | 6.87 |
 CHEMBL1201151 |
4.64 | N/A | 0.28 |
C2 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
5.57 | 6.59 |
 CHEMBL256753 |
6.95 | 8.03 | 0.18 |
C3 6-carboxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-olate |
6.41 | 7.29 |
|
7.33 | 6.04 | 0.41 |