Table 1

HERG in vitro IC₅₀ data and predictions generated with the catalyst hERG pharmacophores

Molecules	In Vitro IC₅₀ Value	Predicted IC₅₀ Value with Antipsychotic Pharmacophore	Predicted IC₅₀ Value with General Pharmacophore
	μM
Thioridizine^1-a	0.0332		0.53
Haloperidol^1-a	0.0268		0.62
Pimozide^1-a	0.0546		0.54
Clozapine^1-a	0.32		8.7
Risperidone^1-a	0.148		0.61
Sertindole^1-a	0.0147		0.34
Ziprasidone^1-a	0.125		0.69
Mesoridazine^1-a	0.32		8.7
ClozapineN-oxide^1-a	133.3		50.0
N-Desmethylclozapine^1-a	4.49		11.0
9-Hydroxy risperidone^1-a	1.3		1.3
Desipramine	1.39	19.0	2.3
Ketoconazole	1.9	0.13	0.53
Nicotine	244.8	22.0	550.0
Terfenadine	0.213	0.15	0.023
Cisapride	0.0067	0.065	0.43
Alosetron	3.2	0.29	1.9
E-4031	0.0181	0.24	1.1
Olanzapine	0.2313	0.24^1-b	8.7
Desmethyl olanzapine	14.2	20.0^1-b	9.3
2-Hydroxy methyl olanzapine	11.6	1.2^1-b	9.4
Sildenafil	3.3	0.18	0.81

↵1-a Molecules used to generate the hERG antipsychotic pharmacophore (Crumb et al., 2001).
↵1-b Molecules predicted previously with the hERG antipsychotic pharmacophore (Crumb et al., 2001).