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. 2019 Dec 20;9:19585. doi: 10.1038/s41598-019-55069-y

Table 2.

IC50 values of hit compoundsa and their similar known inhibitors.

Compound ID Chemical Structureb IC50 μM 95% CI μM Group Similar compound ID & Chemical structure Similarityc & Inhibition
lower upper
Z56773446 graphic file with name 41598_2019_55069_Figa_HTML.gif 4.1 1.9 8.9 6 (LB) Inline graphic CHEMBL260149 (Compound 4b)57 0.95 (Inh. rate@25 μM: 50%)57
Z62466600* graphic file with name 41598_2019_55069_Figb_HTML.gif 7.1 3.0 17 6,12,13 (LB) Inline graphic CHEMBL1714005 (Compound 18),58 CHEMBL1483080 (Compound 3)59 0.78 (IC50: 6 μM)58 (IC50: 5.9 μM)59
Z235344735 graphic file with name 41598_2019_55069_Figc_HTML.gif 7.6 6.4 9.1 15 (Hybrid) Inline graphic CHEMBL449117 0.64 (Inhibition rate@200 μM: 28%)69
Z21813138 graphic file with name 41598_2019_55069_Figd_HTML.gif 7.7 6.4 9.3 3 (LB) Inline graphic CHEMBL2436120 0.65 (Inh. rate@40 μM: 70%)70
Z165049452 graphic file with name 41598_2019_55069_Fige_HTML.gif 12 9.3 14 13 (Hybrid) Inline graphic CHEMBL2332048 0.68 (IC50> 50 μM d)35
Z165047618* graphic file with name 41598_2019_55069_Figf_HTML.gif 13 7.6 23 9 (SB) Inline graphic CHEMBL1762050 0.60 (Inh. rate@50 μM = 70%)71
Z605844126 graphic file with name 41598_2019_55069_Figg_HTML.gif 15 10 22 1 LB->SB Inline graphic CHEMBL3222149 0.65 (Inh. rate@100 μM = 10%)72

a) The melting temperature shift (ΔTm) of Sirtuin 1 upon addition of a test compound and the inhibition rates are shown in the Supporting Information along with the canonical SMILES. The final Sirtuin 1 concentrations used for the IC50 determination were 30 nM for compounds marked with * and 20 nM for the others. b) The stereochemistry of compounds was not determined. c) Similarity scores were calculated using the Tanimoto coefficients of the MACCS descriptor. d) This compound was included as a known inhibitor despite its weak potency, because the series of its analogues are inhibitors.35 IC50 = inhibitory concentrations; CI = confidence interval.