Table 1: The names of compounds, their experimental and calculated pIC50 values by ANN and MLR methods, and also their values were calculated using leave-one-out.

No.NamepIC50ANNMLRANN (LOO)MLR (LOO)

16-Propoxy-9H-purin-2-amine4.174.224.09834.20544.4244
26-Butoxy-9H-purin-2-amine4.324.264.34.30734.3991
36-Pentyloxy-9H-purin-2-amine4.314.314.274.45684.3289
46-Isopropoxy-9H-purin-2-amine4.124.254.59534.30754.0767
56-Sec-butoxy-9H-purin-2-amine4.64.384.314.47734.4061
66-Isobutoxy-9H-purin-2-amine4.384.544.14.66964.6664
76-(2-Methylbutoxy)-9H-purin-2-amin4.824.694.934.74914.7295
86-(Isopenthyloxy)-9H-purin-2-amin4.594.494.5054.53254.4889
96-(Hex-5-enyloxy)-9H-purin-2-amine4.334.284.40224.9644.4241
106-((E)-Hex-3-enyloxy)-9H-purin-2-amin4.164.094.45784.01044.0491
116-(Allyloxy)-9H-purin-2-amine4.114.224.17814.32613.7617
126-(2-Methylallyloxy)-9H-purin-2-amin4.464.434.334.44374.4786
136-(2-Methylenebutoxy)-9H-purin-2-amin4.684.563.51574.8424.8973
146-(3-Methyl-2-ethylenebutoxy)-9H-purin-amin4.84.864.675.09574.8305
156-(Cyclopentyl methoxy)-9H-purin-2-amin4.684.695.06114.92474.7728
166-(Cyclopentenyl methoxy)-9H-purin-2-amin4.514.654.424.71644.6733
176-(Cyclohexelymethoxy)-9H-purin-2-amin4.664.494.69654.44984.4222
186-((Cyclohex-3-enyl)methoxy)-9H-purin-2-amin4.84.715.02664.7734.8678
196-(2-Cyclohexylethoxy)-9H-purin-2-amin4.364.554.484.43134.482
206-(Benzyloxy)-9H-purin-2-amine4.464.54.53654.5124.4843
216-(Phenethyloxy)-9H-purin-2-amine4.194.134.284.24654.1987
226-(2,2-Diethoxypropoxy)-9H-purin-2-amin4.74.644.14295.06314.7004
236-((2-Isopropyl-1,3-dioxolan-2-yl)methoxy)-9H-purin-2-amine4.194.264.044.59044.259
246-(Cyclohexylmethoxy)9H-purin-2-amin4.774.924.75614.49644.5035
256-(Cyclohexylmethoxy)-N-phenyl-9H- purin-2-amin6.016.195.8266.07755.9886
266-(Cyclohexylmethoxy)-N- methyl-9H-purin-2-amin5.35.184.925.27915.2741
276-(Cyclohexylmethoxy)-N-ethyl-9H-purin-2-amin5.555.785.62385.26925.26
28N-(3-Chlorophenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine5.645.415.765.48115.7077
29N-(3-Bromophenyl)-6-(cyclohexylmethoxy)9H-purin-2-amine5.175.344.9475.40145.3896
30(3-(6-(Cyclomethylmethoxy)9H-purin-2-ylamino)phenyl)methanol6.46.486.49826.27636.317
316-(Cyclohexylmethoxy)-N-(3-methoxyphenyl)-9H-purin-2-amine5.746.296.086.09016.0515
326-(Cyclohexylmethoxy)-N-(3-(methylthio)phenyl)-9H-purin-2-amine5.775.965.92645.96455.9312
336-(Cyclohexylmethoxy)-N-(4-methoxyphenyl)-9H-purin-2-amine6.196.375.995.76455.9589
346-(Cyclomethylmethoxy)N-(4-(methylsulfonyl)phenyl)-N,N-dimethyl-9H-purin-2-amine6.196.375.995.76455.9589
356-(Cyclomethylmethoxy)-N-(4-(methylsulfonyl)phenyl)-9H-purin-2-amine7.227.246.75826.7736.9168
366-(Cyclohexylmethoxy)-N-(4-(methylsulfonyl)phenyl)-9H-purin-2-amine7.007.076.84566.54326.6683
376-(Cyclohexylmethoxy)-N-(4-(ethyl sulfonyl)phenyl)-9H-purin-2-amine6.686.826.676.42896.912
384-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)benzamide6.196.46.746.31056.5367
394-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)-N-methylbenzamide6.76.916.77976.40126.5837
404-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)-N,N-dimethylbenzamide6.76.56.49056.51636.6349
416-(Cyclohexylmethoxy)-N-(4-(prop-1-en-2-yl)phenyl)-9H-purin-2-amine6.526.447.02146.4166.5527
421-(4-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)phenyl)ethanol6.16.56.686.43746.4769
432-(4-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)phenyl)acetonitril6.526.366.34416.55296.453
44N-(4-(2-(4-Methylpiperazin-1-yl)ethylsulfonyl)pheyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.927.056.80826.90986.8732
45N-(4-(2-(Piperidin-1-yl)ethylsulfonyl)phenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.476.616.666.63286.652
46N-(4-(2-Thiomorpholinoethylsulfonyl)phenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.276.417.3475.9836.1249
47N-(4-(2-(Diethylamino)ethylsulfonyl)phenyl)-6-(cylohexylmethoxy)-9H-purin-2-amine6.356.386.31326.71146.613
48N-(4-(2-(4-Isopropylpiperazin-1-yl)ethylsulfonyl)phenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.476.46.80056.80366.6025
492-(4-(2-(4-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)phenylsulfonyl)ethyl)piperazin-1-yl)ethanol6.596.636.596.70726.8705
502-(1-(2-(4-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino)phenylsulfonyl)ethyl)piperidin-4-yl)ethanol6.626.536.366.69026.6265
512-(2-(4-(2-(4-(6-(Cyclohexylmethoxy)-9H-purin-2-ylamino) phenylsulfonyl)ethyl)piperazin-1-yl)ethoxy)ethanol6.516.446.53786.46736.636
52N-(4-(2-(4-(Ethylpiperazin-1-yl)ethylsulfonyl)phenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.596.726.67136.73446.4404
531-(4-(2-(4-(6-(Cyclohexylmethoxy)-9H-purin-2-yl amino)
phenylsulfonyl)ethyl)piperazin-1-yl)ethanone
6.646.676.28156.65666.6462
54N-(4-(2-(4-(2-(Methoxyethyl)piperazin-1-yl)ethylsulfonyl)phenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.546.476.86.07386.6812
55N-(4-(2-(Pyrrolidin-1-1yl)ethylsulfonyl)phhenyl)-6-(cyclohexylmethoxy)-9H-purin-2-amine6.746.896.87366.57246.6375
566-(Cyclohexylethoxy)-9H-purin6.966.566.966.81796.5037