. 2022 Feb 25;9:841190. doi: 10.3389/fmolb.2022.841190

TABLE 1.

Potential dual CB2/TRPV1 candidates obtained upon screening of a JWH133 structurally related chemical database. Selected hits have been classified according to common structural moieties.

PubChem ID	Structure	CB2 docking score	TRPV1 docking score		Reported biological activity	References
PubChem ID	Structure	CB2 docking score	VBP site	CBD site	Reported biological activity	References
JWH133		−10.24	−7.05	−6.54	CB2/TRPV1 reference agonist	(Huffman et al., 1999; Soethoudt et al., 2017)
4-Aryl chromanes
1238803		−10.35	−8.21	-	Synthetic methodology, no activity reported ^a	Liu et al. (2016)
6577075		−10.49	−8.04	-	Synthetic methodology, no activity reported ^a	Liu et al. (2016)
7066525		−10.13	-	−8.25	No activity reported ^a	Commercially available
20560217		−10.03	−8.79	-	Anorexigenic activity in rats ^a	Sime and Ainsworth, (1981)
57756957 ^b		−10.23	−8.73	-	Bactericide and antiviral activity ^a	Habi et al. (2001)
3- or 7-Methylene chromanes
59824268 ^b		−9.78	-	−8.22	Ink composition ^a	Kazuhiro, (2008)
148365500		−10.44	-	−8.81	Electrolyte composite for a fuel cell containing a fluorine ion-exchange resin ^a	Kim et al. (2011)
91587558		−10.24	−8.18	-	Modulator of dopamine 3 receptor ^a	Wang et al. (2010)
141098199		−10.28	−8.72	-	Anti-inflammatory properties ^a	Carter et al. (2004)
Phytocannabinoid-like molecules
68117155		−10.88	−8.99	-	Phytocannabinoid-like molecule claimed as tranquilizing and antidepressant agent	Razdan and Dalzell, (1976)
142557024		−10.30	−8.52	-	Phytocannabinoid-like molecule included in a cannabinoid preparation that contains α-tocopherol	Karsten et al. (2019)
148053384		−10.29	−8.29	-	Topical compositions comprising hydroxy acids and cannabinoids for skincare	Ghalili and Mcgovern (2016), Viet Thang Vu et al. (2019), Yong-Gang et al. (2019)
Other tricyclic structures
89342940		−10.69	-	−8.53	Organic luminescent material ^a	Funahashi et al. (2007)
123533625 ^b		−10.81	-	−9.50	Intermediate in the modular synthesis of graphene nanoribbons ^a	Byers and Alabugin, (2012), Alabugin and Byers (2015)
153641693 ^b		−10.12	−8.49	−8.74	Synthesis of heterocyclic esters of benzopyrans, no activity reported ^a	Winn (1974)
Miscellaneous chemotypes
140022260		−10.16	−8.75	-	Synthesis of new 4,4”-substituted oxy-p-terphenyl compounds, no activity reported ^a	Koji and Hiroyasu, (2005)
151332252 ^b		−10.35	−9.79	-	Synthesis of 2-substituted 3-arylmethylbenzofuran, no activity reported	Ying-Ji and Bo-Yuan, (2013)

CB2 and TRPV1 activity has not been reported for these compounds. Docking scores are provided in Kcal/mol.

Molecules selected for further investigations through manual docking and ADMET profiling.