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. 2018 Oct 12;23(10):2627. doi: 10.3390/molecules23102627

Table 2.

Toxicity study of the top seven ligands produced by Dock Blaster after HTS against a drug like subset of ZINC database. Due to the toxicity effect, the removed molecules are in bold.

Molecules Chemical Structure Mutageic Tumorigenic Irritant Reproductive
Effects
N-(4-Methyl-2-pyridinyl)-2-(1-naphthyl)acetamide graphic file with name molecules-23-02627-i001.jpg Non Non Non No
3-(1,2-Diazabicyclo[2.2.2]oct-2-yl)-1-phenylpropyl acetate graphic file with name molecules-23-02627-i002.jpg Non Non Medium risk of irritation Mediumrisk of Reproductive effect
N-(3,5-Dimethylphenyl)-2-{4-hydroxy-2-[(1-methylethylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide graphic file with name molecules-23-02627-i003.jpg Non Non Non No
(−)-Dimethyl (−)-2,3-O-isopropylidene-l-tartrate graphic file with name molecules-23-02627-i004.jpg Non Non Non No
1-(3-Methylphenyl)-2,5-dioxo-3-pyrrolidinyl N’-phenylimidothiocarbamate graphic file with name molecules-23-02627-i005.jpg Non Non Non No
Methyl (4R,5R)-5-Bromomethyl-2,2-dimethyl [1,3]dioxolane4-carboxylate graphic file with name molecules-23-02627-i006.jpg Non Non Non No
tert-Butyl(2S)-2-tert-Butoxycarbonylamino-6-[3-(4-meth oxyphenyl)oxaziridin-2-yl] hexanoate graphic file with name molecules-23-02627-i007.jpg Non Non Non No