Table 2 IC50 values of hit compoundsa and their similar known inhibitors.

From: A prospective compound screening contest identified broader inhibitors for Sirtuin 1

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

View full size image

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*

View full size image

13

7.6

23

9 (SB)

CHEMBL1762050

0.60 (Inh. rate@50 μM = 70%)71

Z605844126

15

10

22

1 LB->SB

View full size image CHEMBL3222149

0.65 (Inh. rate@100 μM = 10%)72

  1. 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.
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