. Author manuscript; available in PMC: 2009 Nov 3.

Published in final edited form as: Bioorg Med Chem. 2008 Jan 30;16(7):3848–3865. doi: 10.1016/j.bmc.2008.01.044

Table 1.

Structures and inhibitory activities of compounds in the training set.


Compd	Type	R	R₁	R₂	R₃	R₄	X	Y	Z	pIC₅₀
1, NBMPR	C		-S- (4-nitrobenzyl)	H						8.07^a
2	A	5-NO₂								5.520^a
3	A	6-NO₂								6.740^a
4	A	7-NO₂								8.264^a
5	A	8-NO₂								5.440^a
6	B	5-NO₂								2.130^a
7	B	6-NO₂								3.610^a
8	B	7-NO₂								6.480^a
9	B	8-NO₂								2.76^a
26	A	H								5.740^a
27	C		-S- (4-nitrobenzyl)	NH₂						7.670^b
28	C		-NH-n-amyl	H						4.870^b
29	C		-NH-benzyl	H						4.970^b
30	C		NH-2-ethoxyethyladenosine	H						3.04^b
31	C		-NH-furfuryl	H						4.44^b
32			-NH-isopropyl	H						3.59^b
33	C		-N(CH₃)-(4-nitrobenzyl)	H						6.51^b
34	C		- NH- (4-nitrobenzyl)	H						7.56^b
35	C		-NH-phenyl	H						4.49^b
36	C		-NH-2-thenyl	H						4.75^b
37	C		-O-benzyl	H						5.68^b
38	C		-S-allyl	H						4.86^b
39	C		-S-benzyl	H						5.77^b
40	C		-S-cyclohexylmethyl	H						5.81^b
41	C		-S-cyclohexyl	H						5.20^b
42	C		-S-α, α-dimethylbenzyl	H						4.67^b
43	C		-S-ethyl	H						4.24^b
44	C		-S- (2-hydroxy-5-nitro-benzyl)	H						7.48^b
45	C		-S- (4-isopropylbenzyl)	H						5.32^b
46	C		-S- [(2-methyl-1-naphthyl)-methyl]	H						3.94^b
47	C		-S-methyl	H						3.64^b
48	D		-S-methyl	H	tetrahydropyran-2-yl		N	C	N	3.56^b
49	C		-S-phenylpropyl	H						5.87^b
50	C		-S-phenyl	H						4.04^b
51	C		-S-2-methylbenzyl	H						5.20^b
52	C		-S-3-methylbenzyl	H						4.92^b
53	C		-S-4-methylbenzyl	H						6.34^b
54	C		-S-benzyl	NH₂						5.28^b
55	C		-S- (3-bromo-benzyl)	NH₂						5.54^b
56	C		-S- (4-bromo-benzyl)	NH₂						6.09^b
57	D		-S-isopropyl	NH₂	butyl		N	C	N	3.92^b
58	D		-S-methyl	NH₂	butyl		N	C	N	3.66^b
59	D		-S- (2-pyridylmethyl)	NH₂	butyl		N	C	N	4.28^b
60	C		-S- butyl	NH₂						4.92^b
61	C		-S- sec-butyl	NH₂						4.20^b
62	C		-S- (2-chloro-benzyl)	NH₂						4.87^b
63	C		-S- ethyl	NH₂						3.79^b
64	C		-S- (2-fluoro-benzyl)	NH₂						5.32^b
65	C		-S- (4-fluoro-benzyl)	NH₂						5.94^b
66	C		-S- (2-hydroxy-5-nitrobenzyl)	NH₂						8.56^b
67	C		-S- iodo	NH₂						4.09^b
68	D		-S-propyl	NH₂	isobutyl		N	C	N	4.2^b
69	C		-S- isobutyl	NH₂						5.06^b
70	D		-S-isopropyl	NH2	propyl		N	C	N	3.84^b
71	C		-S- isopropyl	NH₂						3.72^b
72	D		-S- (2-pyridylmethyl)	NH₂	2-methylbutyl		N	C	N	4.38^b
73	C		-S- (1-methyl-4-nitroimidazol-5-yl)	NH₂						3.24^b
74	C		-S- (6-methyl-2-pyridylmethyl)	NH₂						1.94^b
75	C		-S- methyl	NH₂						3.69^b
76	C		-S- 2-nitrobenzyl	NH₂						5.34^b
77	C		-S- 3-nitrobenzyl	NH₂						6.75^b
78	C		-S- phenethyl	NH₂						4.79^b
79	D		-S- (2-pyridylmethyl)	NH₂	propyl		N	C	N	4.04^b
80	C		-S- propyl	NH₂						4.49^b
81	C		-S- (2-pyridyl-methyl)	NH₂						4.46^b
82	C		-S- (3-pyridyl-methyl)	NH₂						4.83^b
83	C		-S- (2-acetophenone)	NH₂						3.35^b
84	C		-S- (4′-chloro-2-acetophenone)	NH₂						4.84^b
85	D		-NH- isopentyl	H	H	H	C	N	N	3.63^b
86	D		-NH- phenethyl	H	H	H	C	N	N	4.00^b
87	D		-NH₂	H	-β-D-ribofuranosyl	I	C	C	N	3.64^b
88	D		-S- benzyl	H	-β-D-ribofuranosyl	H	C	C	N	5.28^b
89	D		-S- methyl	H	-β-D-ribofuranosyl	Br	C	C	N	3.94^b
90	D		-chloro	H	-β-D-ribofuranosyl	I	C	C	N	4.11^b
91	D		-methoxy	H	-β-D-ribofuranosyl	H	C	C	N	3.47^b
92	D		-piperidino	H	-β-D-ribofuranosyl	H	C	C	N	3.71^b
93	D		-SH	H	-β-D-ribofuranosyl	H	C	C	N	3.41^b

Results taken from Zhu et al.¹

Results taken from Paul et al.²⁸