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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.