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Table 1 Structures and biological activities of the dataset compounds.

From: In Silico Quantitative Structure-Activity Relationship Studies on P-gp Modulators of Tetrahydroisoquinoline-Ethyl-Phenylamine Series

Compound R1 R2 X pIC50
4 OCH3 Phenyl - 5.39
5a* OCH3 2-Nitrophenyl - 5.27
5b H 2-Nitrophenyl - 4.85
6a OCH3 2-Aminophenyl - 5.07
6b* H 2-Aminophenyl - 5.00
7a OCH3 4-Nitrophenyl - 5.85
7b H 4-Nitrophenyl - 5.25
8a OCH3 4-Aminophenyl - 5.32
8b H 4-Aminophenyl - 4.92
9 OCH3 3-Quinolinyl - 6.24
9b H 3-Quinolinyl - 6.37
10* OCH3 2-Quinolinyl - 6.07
11 OCH3 4-Quinolinyl - 5.33
12 OCH3 6-Quinolinyl - 6.17
13 OCH3 2-Quinoxalinyl - 6.33
14 OCH3 1-Naphthyl - 5.85
15* OCH3 2-Naphthyl - 6.20
16 OCH3 3-Pyridyl - 5.32
17 OCH3 2-Bromophenyl - 5.48
18 OCH3 3-Bromophenyl - 5.74
19 OCH3 4-Bromophenyl - 5.62
20 OCH3 3,4-Dimethoxyphenyl - 5.38
21 OCH3 4,5-Dimethoxy-2-nitrophenyl - 4.89
22 OCH3 3,4-Methylendioxyphenyl - 5.68
23* OCH3 Phenyl -CH=CH- 5.85
24* OCH3 2-Nitrophenyl -CH=CH- 5.96
25 OCH3 4-Chlorophenyl -CH=CH- 6.17
26 OCH3 4,5-Dimethoxy-2-nitrophenyl -CH=CH- 5.82
27 OCH3 Phenyl -CH2-O- 5.51
28 OCH3 2-Nitrophenyl -CH2-O- 6.66
29* OCH3 2-Aminophenyl -CH2-O- 5.47
30a OCH3 2-Nitrophenyl -NH- 6.48
30b H 2-Nitrophenyl -NH- 6.11
31 OCH3 3-Nitrophenyl -NH- 6.17
32 OCH3 4-Nitrophenyl -NH- 5.82
33a OCH3 2-Aminophenyl -NH- 4.68
33b* H 2-Aminophenyl -NH- 4.72
34 OCH3 3-Aminophenyl -NH- 4.85
35 OCH3 4-Aminophenyl -NH- 4.52
  1. Asterisk (*) indicates test set compounds.