Table 2. Experimental and predicted activity of training set compounds based on Hypo 1.

Compound No	Fit value	Experimental IC50 (nmol/L)	Predicted IC50 (nmol/L)	Errora	Experimental scaleb	Predicted scaleb
1	7.89	4.7	9.1	+1.9	+++	+++
2	7.86	6.8	9.9	+1.5	+++	+++
3	7.81	7.6	11	+1.5	+++	+++
4	7.88	8.6	9.5	+1.1	+++	+++
5	7.96	8.8	7.9	−1.1	+++	+++
6	7.83	9.7	10	+1.1	+++	+++
7	7.79	12	11	−1.1	+++	+++
8	7.01	69	70	+1.0	+++	+++
9	7.09	80	57	−1.4	+++	+++
10	6.86	130	98	−1.3	++	+++
11	6.06	280	610	+2.2	++	++
12	5.94	480	820	+1.7	++	++
13	6.26	620	390	−1.6	++	++
14	5.91	850	870	+1.0	++	++
15	5.74	1400	1300	−1.1	++	++
16	5.58	2900	1900	−1.6	++	++
17	5.41	4000	2800	−1.4	++	++
18	5.7	6100	1400	−4.2	++	++
19	4.01	9600	70000	+7.3	++	+
20	4.37	16000	31000	+1.9	+	+
21	4.37	37000	30000	−1.2	+	+
22	4.25	46000	40000	−1.2	+	+
23	4.33	63000	34000	−1.9	+	+
24	4.35	90000	32000	−2.8	+	+

^a Error, ratio of the predicted activity (Pred IC₅₀) to the experimental activity (Exp IC₅₀) or its negative inverse if the ratio is <1.

^b Activity scale: IC₅₀<100 nmol/L=+++ (active), 100 nmol/L≤IC₅₀<10000 nmol/L=++ (moderate active), IC₅₀≥10000 nmol/L=+ (inactive).