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. 2023 May 27;24(11):9363. doi: 10.3390/ijms24119363

Table 2.

List of the ten active compounds selected for the benchmarking database generation.

Molecule Activity (IC50, %inhib) SMILE Notation References
graphic file with name ijms-24-09363-i001.jpg 0.90 μM O=C(Nc1cccnn1)c2cccc(c2)c3ccc4ccccc4c3 [42]
graphic file with name ijms-24-09363-i002.jpg 1.74 μM NC(=O)c1ccccc1Nc2cccc(OCCc3ccccc3)c2 [34]
graphic file with name ijms-24-09363-i003.jpg 99% OC(=O)c1ccc(cc1)c2oc(CNC(=O)Nc3cccnc3)cc2 [43]
graphic file with name ijms-24-09363-i004.jpg 1.5 μM BrCCCc1onc(n1)c2ccc(Br)cc2 [35]
graphic file with name ijms-24-09363-i005.jpg 0.0483 μM NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1 [44]
Inline graphicSirReal2 0.4 μM Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1 [22]
graphic file with name ijms-24-09363-i007.jpg 4.9 μM CN(c1ccc(Cl)cc1)S(=O)(=O)c2cc(ccn2)C(=O)Nc3ccc(cc3)C#N [45]
Inline graphic3-AGK2 1.56 μM Clc1ccc(Cl)c(c1)c2oc(\C=C(/C#N)\C(=O)Nc3cccc4ncccc34)cc2 [44]
graphic file with name ijms-24-09363-i009.jpg 3.5 μM [O-][N+](=O)c1ccc(Sc2nnc(COc3ccccc3)n2c4ccccc4)c5ncccc15 [46]
graphic file with name ijms-24-09363-i010.jpg 0.815 μM Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1 [36]