Number

structure

IC50.exp

pIC50.exp

pIC50.pred

R1

R2

CoMFA

residue

1

R11

H

2.443

5.612

5.602

0.01

2

R11

2-Cl

1.282

5.892

5.891

0.001

3*

R11

3-Cl

1.123

5.95

5.973

−0.023

4

R11

4-Cl

2.267

5.645

5.636

0.009

5

R11

2-Br

1.68

5.775

5.769

0.006

6

R11

3-Br

1.555

5.808

5.801

0.007

7*

R11

4-Br

2.225

5.653

5.637

0.016

8

R11

2-CH3

1.869

5.728

5.737

−0.009

9

R11

3-CH3

1.418

5.848

5.844

0.004

10

R11

4-CH3

1.662

5.779

5.781

−0.002

11

R11

3-CF3

3.362

5.473

5.48

−0.007

12

R11

3-CH3

3.681

5.434

5.43

0.004

13

R11

4-CH3

4.882

5.311

5.326

−0.015

14

R11

3,5-(Cl)2

1.645

5.784

5.78

0.004

15

R11

3,5-(CH3)2

1.553

5.809

5.816

−0.007

16*

R12

2-Cl

0.987

6.006

6.091

−0.085

17

R12

3-Cl

0.737

6.133

6.161

−0.028

18

R12

4-Cl

1.956

5.709

5.714

−0.005

19

R12

2-CH3

0.955

6.02

6.026

−0.006

20*

R12

3-CH3

0.597

6.224

6.195

0.029

21

R12

4-CH3

1.989

5.701

5.685

0.016

22

R12

3,5-(Cl)2

2.844

5.546

5.537

0.009

23

R12

3,4-(CH3)2

1.224

5.912

5.927

−0.015

24

R12

3,5-(CH3)2

2.23

5.652

5.658

−0.006