Table 3. Evaluation of predicted and experimental activity (IC₅₀) values of test set compounds using Hypo 1.

Compound No	Fit value	Experimental IC50 (nmol/L)	Predicted IC50 (nmol/L)	Errora	Experimental scaleb	Predicted scaleb
1	8.39	6.2	2.86	+2.17	+++	+++
2	8.47	9	2.38	+3.77	+++	+++
3	8.46	11	2.45	+4.49	+++	+++
4	8.16	11	4.91	+2.24	+++	+++
5	8.46	13	2.49	+5.22	+++	+++
6	8.44	13	2.55	+5.09	+++	+++
7	8.17	13	4.77	+2.72	+++	+++
8	8.14	13	5.13	+2.53	+++	+++
9	8.47	14	2.38	+5.88	+++	+++
10	8.15	14	5.07	+2.76	+++	+++
11	8.23	15	4.47	+3.36	+++	+++
12	8.42	16	2.69	+5.94	+++	+++
13	8.20	16	4.49	+3.56	+++	+++
14	8.37	17	2.99	+5.67	+++	+++
15	8.24	18	4.12	+4.36	+++	+++
16	8.45	21	2.49	+8.41	+++	+++
17	8.25	22	3.96	+5.56	+++	+++
18	8.50	23	2.23	+10.32	+++	+++
19	8.19	36	4.58	+7.86	+++	+++
20	6.36	290	310.5	−1.07	++	++
21	6.36	400	308.21	+1.29	++	++
22	5.65	630	1584.27	−2.51	++	++
23	6.45	680	250.73	+2.71	++	++
24	6.47	740	260.36	+2.84	++	++
25	6.29	920	358.56	+2.56	++	++
26	6.15	1400	499.71	+2.80	++	++
27	6.15	1400	501.23	+2.79	++	++
28	6.08	1400	588.84	+2.38	++	++
29	6.38	1600	297.71	+5.37	++	++
30	5.79	2000	1141.96	+1.75	++	++
31	6.54	2360	206.72	+11.41	++	++
32	6.11	3300	546.42	+6.039	++	++
33	6.21	3400	438.25	+7.758	++	++
34	6.40	3800	282.36	+13.46	++	++
35	6.13	4000	525.41	+7.61	++	++
36	6.69	10 000	142.76	+70.05	+	++
37	4.81	15 000	10 872.40	+1.38	+	+
38	3.65	37 100	157 291	−4.24	+	+
39	4.91	50 000	8 614.81	+5.80	+	+
40	4.35	50 000	31 154	+1.60	+	+

^a Error, ratio of the predicted activity to the experimental activity 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).