Table 3.

Test set compounds listed with their experimental, estimated activities and error values.

Name	IC50 nM		Error c	Activity scale d		Name	IC50 nM		Error	Activity scale
	Exp. a	Est. b		Exp.	Est.		Exp.	Est.		Exp.	Est.
21	0.5	0.48	−1.0	++++	++++	70	500	491.7	−1.0	++	++
22	1	1.00	−1.0	++++	++++	71	550	592.4	1.0	++	++
23	2	65.84	32.9	++++	+++	72	580	579.668	−1.0	++	++
24	3.1	3.16	1.0	++++	++++	73	600	601.005	1.0	++	++
25	5	12.84	2.5	++++	++++	74	609	609.043	1.0	++	++
26	5.6	16.38	2.9	++++	++++	75	700	1545.30	2.2	++	++
27	6	6.38	1.0	++++	++++	76	700	697.894	−1.0	++	++
28	13	15.57	1.1	++++	++++	77	710	709.97	−1.0	++	++
29	19	19.30	1.0	++++	++++	78	780	779.896	−1.0	++	++
30	20	524.55	26.2	+++	++	79	800	798.863	−1.0	++	++
31	24	23.99	−1.0	+++	+++	80	860	860.59	1.0	++	++
32	26	26.03	1.0	+++	+++	81	890	889.222	−1.0	++	++
33	27	27.18	1.0	+++	+++	82	890	889.127	−1.0	++	++
34	30	526.07	17.5	+++	++	83	1100	1103.48	1.0	++	++
35	32	42.12	1.3	+++	+++	84	1200	1209.95	1.0	++	++
36	37	37.00	−1.0	+++	+++	85	1200	1193.16	−1.0	++	++
37	37	35.56	−1.0	+++	+++	86	1400	1399.23	−1.0	++	++
38	40	10.60	−3.7	+++	+++	87	1400	552.461	−2.5	++	++
39	50	50.85	1.0	+++	+++	88	1650	1645.71	−1.0	++	++
40	50	50.17	1.0	+++	+++	89	1650	551.849	−2.9	++	++
41	58	56.72	−1.0	+++	+++	90	1700	524.94	−3.2	++	++
42	70	71.11	1.0	+++	+++	91	1800	1821.04	1.0	++	++
43	70	70.25	1.0	+++	+++	92	1800	1776.13	−1.0	++	++
44	77	76.65	−1.0	+++	+++	93	1800	1530.73	−1.1	++	++
45	82	408.48	4.9	+++	++	94	1900	1901.07	1.0	++	++
46	109	517.17	4.7	+++	++	95	1900	1876.01	−1.0	++	++
47	110	532.07	4.8	+++	++	96	2040	2022.46	−1.0	+	+
48	130	518.66	3.9	+++	++	97	2100	2095.67	−1.0	+	+
49	130	60.13	−2.1	+++	+++	98	2200	1991.66	−1.1	+	++
50	140	140.46	1.0	+++	+++	99	2400	2386.02	−1.0	+	+
51	150	514.80	3.4	+++	++	100	2500	2594.48	1.0	+	+
52	150	149.81	−1.0	+++	+++	101	2500	2373.56	−1.0	+	+
53	170	531.86	3.1	+++	++	102	2600	2653.51	1.0	+	+
54	170	520.35	3.0	+++	++	103	2600	1980.42	−1.3	+	++
55	190	92.38	−2.0	+++	+++	104	2700	2668.93	−1.0	+	+
56	220	519.50	2.3	++	++	105	3000	2980.04	−1.0	+	+
57	250	249.79	−1.0	++	++	106	3100	3021.26	−1.0	+	+
58	270	40.16	−6.7	++	++	107	3200	3351.54	1.0	+	+
59	300	546.21	1.8	++	++	108	3300	3370.61	1.0	+	+
60	300	521.04	1.7	++	++	109	3300	3333.56	1.0	+	+
61	300	301.67	1.0	++	++	110	3300	3277.62	−1.0	+	+
62	300	289.88	−1.0	++	++	111	3700	4354.53	1.1	+	+
63	370	580.52	1.5	++	++	112	4000	1316.33	−3.0	+	++
64	380	531.50	1.3	++	++	113	4300	4440.06	1.0	+	+
65	400	517.75	1.2	++	++	114	4600	3529.94	−1.3	+	+
66	400	513.35	1.2	++	++	115	4700	4603.40	−1.0	+	+
67	430	515.92	1.2	++	++	116	5000	5036.50	1.0	+	+
68	430	515.00	1.1	++	++	117	5860	2779.37	−2.1	+	+
69	430	431.38	1.0	++	++

^aExp.: Experimental activity;

^bEst.: Estimated activity;

^cValue in the error column represents the ratio of the estimated activity to the experimental activity or its negative inverse if the ratio is less than one;

^dActivity scale: most active (++++, IC₅₀ < 20 nM); moderately active (+++, ≥20 IC₅₀ < 200 nM); less active (++, ≥200 IC₅₀ < 2000 nM); inactive (+, IC₅₀ > 2000 nM).