Skip to main content

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.