TABLE 3

Summary of colloidal aggregation, detergent sensitivity, PAINS, and promiscuity alerts

MoleculeaAggregation alert status (%)IC50 (μM) with:Detergent sensitivityAlert
No detergentTween 80PAINSPromiscuity
I01751.79 ± 0.542.48 ± 1.35NoNoYes
I49No2.91 ± 0.633.12 ± 0.68NoYesNo
I53No36.6635.26NoNoNo
S03No5.79 ± 6.705.21NoNoNo
S297025.74 ± 9.005.03 ± 3.62NoNoNo
S31774.774.68 ± 0.36NoNoNo
S33No5.85 ± 5.208.12 ± 2.37NoNoNo
S36No6.29 ± 1.554.83 ± 1.11NoNoNo
S42No11.59 ± 9.9536.52 ± 16.58NoNoNo
S49No5.0617.77 ± 10.61AmbiguousNoNo
S58No19.50 ± 18.8840.51 ± 24.45NoNoNo
  • a Prefix I, initial screen; prefix S, similarity screen.