Table 1.

Structures and calculated properties of lead compound 1 (NSC 348900) and analogues (2–6)

CompoundsAKT1 FlexX scoreAKT1 G scoreAKT1 cKD(μmol/L)PDK1 FlexX scorePDK1 G scorePDK1 cKD(μmol/L)IRS1 FlexX scoreIRS1 G scoreIRS1 cKD(μmol/L)
Embedded ImageNSNS4.0NSNSNSNSNSNS
1Embedded Image−31.0−96.91.2−17.4−109.01.74−16.0−128.01.99
2Embedded Image−29.6−31.92.4−17.0−40.02.60−17.1−96.22.40
3Embedded Image−28.2−99.51.2−17.1−103.41.70−14.8−79.710.70
4Embedded Image−29.1−71.93.0−17.5−88.62.20−17.9−145.51.80
5Embedded Image−33.0−120.61.3−20.1−137.12.40−14.6−90.110.70
6Embedded Image−24.3−132.00.85−21.0−109.11.45−14.5−140.60.52
  • Abbreviation: NS, not shown.