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. Author manuscript; available in PMC: 2019 Jan 8.
Published in final edited form as: ChemMedChem. 2017 Nov 27;13(1):48–66. doi: 10.1002/cmdc.201700663

Table 5.

Small library of potentially optimized analogs of 49

graphic file with name nihms957779u5.jpg
Cmpd X R1 R2 R3 GAK DSF
ΔTm (°C)a 		Binding displacement assay Ki (μM) NAK selectivityb NanoBRETc
GAK AAK1 BMP2K STK16 GAK IC50 (nM)
49 CH OMe OMe OMe 8.8 0.00054 28 63 >100 51000 25
53 CH OMe H H 7.7 0.0025 8.1 22 >100 3300 520
54 CH Br H H 5.1 0.0094 2.5 >100 39 270 76
55 CH C≡C H H 5.5 0.0035 0.9 2.4 19 260 500
56 CH Ac H H 1.3 0.40 0.26 0.68 1.5 – –
57 N OMe OMe OMe 5.6 0.0014 7.4 19 35 5300 350
a

Average of 4 experiments

b

Selectivity relative to the nearest NAK family member

c

Average of 2 experiments