Table 1.

New drug-off-target predictions confirmed by in vitro experiment. Representative, confirmed predictions are shown.

Drug	Closest ChEMBL Molecule	Tca	Target	SEA E-value	IC50 [μM]	Closest known targetb	BLAST E- valuec
Alosetron		0.25	HTR2B	1.6×10−17	0.02	KCNH7	3.6e+2
Aprindine		0.38	HRH1	5.0×10−26	0.78	SCN5A	3.3e−1
Chlorotrianisene		0.31	PTGS1	1.9×10−17	0.16	ESR1	9.0e+2
Clemastine		0.31	SLC6A4	1.1×10−14	0.42	KCNH2	6.1e+1
Dyclonine		0.36	DRD4	1.5×10−17	4.1	SLC6A3	2.3e+2
Fasudil		0.37	ADRA2A	1.1×10−7	4.0	CCR2	1.5e−9
Prenylamine		0.31	OPRM1	1.1×10−8	1.8	CACNA1G	3.5e+0
		0.30	HRH1	3.2×10−66	7.9	SCN5A	3.3e−1
Sertraline		0.33	HRH2	5.1×10−45	1.4	HTR4	6.8e−51
Terfenadine		0.24	SCN5A	8.9×10−8	7.1	CYP2D6	5.9e+1

^aTc: The Tanimoto coefficient using ECFP_4-based molecular similarity to the closest ChEMBL reference molecule in the target set.

^bClosest known target: a known target of the drug that has highest sequence similarity to the predicted target.

^cBLAST E-value: based on the sequence identity of the predicted target to the closest known target; values greater than 10⁻⁵ represent unrelated proteins.