Table 2.
Compound ID | Chemical Structureb | IC50 μM | 95% CI μM | Group | Similar compound ID & Chemical structure | Similarityc & Inhibition | |
---|---|---|---|---|---|---|---|
lower | upper | ||||||
Z56773446 | 4.1 | 1.9 | 8.9 | 6 (LB) | CHEMBL260149 (Compound 4b)57 | 0.95 (Inh. rate@25 μM: 50%)57 | |
Z62466600* | 7.1 | 3.0 | 17 | 6,12,13 (LB) | CHEMBL1714005 (Compound 18),58 CHEMBL1483080 (Compound 3)59 | 0.78 (IC50: 6 μM)58 (IC50: 5.9 μM)59 | |
Z235344735 | 7.6 | 6.4 | 9.1 | 15 (Hybrid) | CHEMBL449117 | 0.64 (Inhibition rate@200 μM: 28%)69 | |
Z21813138 | 7.7 | 6.4 | 9.3 | 3 (LB) | CHEMBL2436120 | 0.65 (Inh. rate@40 μM: 70%)70 | |
Z165049452 | 12 | 9.3 | 14 | 13 (Hybrid) | CHEMBL2332048 | 0.68 (IC50> 50 μM d)35 | |
Z165047618* | 13 | 7.6 | 23 | 9 (SB) | CHEMBL1762050 | 0.60 (Inh. rate@50 μM = 70%)71 | |
Z605844126 | 15 | 10 | 22 | 1 LB->SB | 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.