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. 2018 Jun 15;6(1):12. doi: 10.1007/s40203-018-0049-1

Table 7.

Predicted pIC50 values of novel chemical entities using inverse QSAR

ID R1 R2 R3 R4 R5 Predicted pIC50
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M(1) (CH3)3O HO (CH3)2CH–CH(NH2)–CO–O (CH3)3O HO 6.5814
M(2) (CH3)3O HO C6H5–CO (CH3)3O HO 6.5314
M(3) (CH3)3O (CH3)3O (CH3)3C–CH2–CH2 (CH3)3O (CH3)3O 5.4683
M(4) (CH3)3C (CH3)3C (CH3)2N(CH3) (CH3)3C (CH3)3C 5.5780
M(5) (CH3)3O HO CH3–CH2–C6H5 (CH3)3O HO 6.5886
M(6) C6H11O HO CH3 (CH3)3O C6H11O 6.8062
M(7) ((CH3)2CH) 3CO HO CH3–CH2 ((CH3)2CH) 3CO HO 6.5836
M(8) ((CH3)2CH) 3CO CH3O CH3–CO–O– ((CH3)2CH) 3CO CH3O 5.9633
M(9) Cl3O CH3O CH3–CO–O– Cl3O CH3O 5.9396
M(10) Cl3O CH3O CH3–CH2 Cl3O CH3O 6.7362