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
|
+
|
+
|
- 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.
- bFit value indicates how well the features in the pharmacophore map the chemical features in the compound.
- 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.