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Table 2 Experimental and estimated IC50 values of the training set compounds based on the pharmacophore hypothesis ‘Hypo 1’.

From: Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

Compound

IC50 nM

Errora

Fit valueb

Activity scalec

Experimental

Estimated

Experimental

Estimated

   

1

4

1.7

-2.4

9.52

++++

++++

2

7

16

+2.3

8.54

++++

++++

3

13

13

-1

8.64

++++

++++

4

52

88

+1.7

7.80

++++

++++

5

90

150

+1.7

7.57

++++

+++

6

115

170

+1.5

7.51

+++

+++

7

240

190

-1.3

7.48

+++

+++

8

348

320

-1.1

7.24

+++

+++

9

450

470

+1.1

7.07

+++

+++

10

674

460

-1.5

7.08

+++

+++

11

730

610

-1.2

6.97

+++

+++

12

980

1400

+1.4

6.60

+++

++

13

1500

880

-1.7

6.80

++

+

14

2800

8100

+2.9

5.84

++

++

15

4600

5200

+1.1

6.03

++

++

16

8000

10000

+1.3

5.73

++

++

17

12000

8000

-1.6

5.84

+

++

18

19000

19000

-1

5.48

+

+

19

25000

6100

-4.1

5.96

+

++

20

37000

38000

+1

5.16

+

+

  1. aPositive value indicates that the estimated IC50 is higher than the experimental IC50; negative value indicates that the estimated IC50 is lower than the experimental IC50.
  2. bFit value indicates how well the features in the pharmacophore map the chemical features in the compound.
  3. cActivity scale: most active, ++++, IC50 ≤ 100 nM; active, +++, 100 nM < IC50 ≤ 1000 nM; moderately active, ++, 1000 nM < IC50 ≤ 10,000 nM; inactive, +, IC50 > 10,000 nM.