Compound number,SMILES,TR-FRET GeoMean IC50 uM,TR-FRET pIC50,TR-FRET LE,TR-FRET LLE,ALOGP,HAC,HBA,HBD,MOLMASS,ROT_BOND,TPSA
1,C[C@@H]1CN(C[C@H](C)C1(F)F)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.52,6.28,0.251,1.89,4.393,35,8,2,508.2165,6,84.83
2,c1(c(nccc1NCc1ccccc1)Cl)C#N,68.83,4.16,0.343,1.34,2.824,17,3,1,243.0563,3,48.71
3,C1(N(c2cc(Nc3ncnc(c3)SCc3ccccc3)ccc2N1C)C)=O,49.21,4.31,0.223,0.23,4.079,27,6,1,377.131,5,86.66
4,CN1C(=O)N(C)c2cc(ccc21)Nc1ncccc1C#N,99.82,4.00,0.267,2.08,1.922,21,6,1,279.112,2,72.26
5,Clc1nccc(c1C#N)NCC1CC1,60.63,4.22,0.422,2.16,2.06,14,3,1,207.0563,3,48.71
6,CN1C(=O)N(C)c2cc(ccc21)Nc1ccnc(c1C#N)Cl,3.42,5.47,0.348,3.21,2.256,22,6,1,313.073,2,72.26
11a,CCC(O)CN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl,5.42,5.27,0.284,2.65,2.618,26,7,2,371.1149,5,92.49
11b,CCC(CN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl)C#N,3.40,5.47,0.284,2.32,3.154,27,7,1,380.1152,5,96.05
11c,CC[C@H](O)CN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl,4.56,5.34,0.288,2.72,2.618,26,7,2,371.1149,5,92.49
11d,CC[C@@H](O)CN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl,4.55,5.34,0.288,2.72,2.618,26,7,2,371.1149,5,92.49
11e,CCCCN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl,6.55,5.18,0.290,1.60,3.585,25,6,1,355.12,5,72.26
11f,C[C@@H](O)CCN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl,1.67,5.78,0.311,3.62,2.157,26,7,2,371.1149,5,92.49
11g,C[C@H](O)CCN1C(=O)N(C)c2ccc(cc21)Nc1ccnc(c1C#N)Cl,3.93,5.41,0.291,3.25,2.157,26,7,2,371.1149,5,92.49
17a,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1ccnc(c1C#N)Cl,0.86,6.07,0.315,3.71,2.362,27,7,2,385.1306,5,92.49
17b,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1ccnc(c1Cl)Cl,1.36,5.87,0.316,2.72,3.147,26,6,2,394.0963,5,68.7
17c,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1ccncc1Cl,0.99,6.00,0.336,3.73,2.274,25,6,2,360.1353,5,68.7
17d,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1ncnc(c1C#N)Cl,2.47,5.61,0.291,3.33,2.273,27,8,2,386.1258,5,105.38
17e,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1ncnc(c1Cl)Cl,2.12,5.67,0.305,2.61,3.058,26,7,2,395.0916,5,81.59
17f,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1c(cncc1Cl)Cl,36.71,4.44,0.239,1.50,2.938,26,6,2,394.0963,5,68.7
17g,CSc1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.68,6.17,0.320,2.92,3.247,27,7,2,407.1183,6,106.89
18,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)Cl,1.86,5.73,0.309,2.69,3.04,26,7,2,395.0916,5,81.59
19,CN(C)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,1.16,5.94,0.297,3.07,2.868,28,8,2,404.1728,6,84.83
20a,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCOCC1,0.27,6.57,0.297,4.01,2.556,31,9,2,446.1833,6,94.06
20b,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCCCC1,1.04,5.98,0.270,2.20,3.785,31,8,2,444.2041,6,84.83
21,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)-c1sc(nc1C)C,1.40,5.85,0.256,2.76,3.095,32,8,2,472.1448,6,122.72
22,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)-c1nccn1C,0.48,6.32,0.285,4.02,2.304,31,9,2,441.168,6,99.41
23a,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)-n1cccn1,0.71,6.15,0.287,3.22,2.932,30,9,2,427.1524,6,99.41
23b,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)-n1ccc(n1)C,0.40,6.40,0.289,3.18,3.215,31,9,2,441.168,6,99.41
23c,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)-n1nccc1C,0.43,6.37,0.288,3.29,3.078,31,9,2,441.168,6,99.41
23d,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)-n1nc(cc1C)C,0.26,6.59,0.288,3.23,3.36,32,9,2,455.1837,6,99.41
24a,CC1CCCN(C1)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.64,6.19,0.271,2.09,4.104,32,8,2,458.2197,6,84.83
24b,C[C@@H]1C[C@H](C)CN(C1)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.76,6.12,0.260,1.69,4.424,33,8,2,472.2354,6,84.83
25a,C[C@@H]1CN(C[C@H](C)O1)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.15,6.81,0.289,3.50,3.311,33,9,2,474.2146,6,94.06
25b,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CC(C)(C)OC(C)(C)C1,0.10,7.01,0.281,3.29,3.72,35,9,2,502.2459,6,94.06
25c,C[C@@H]1CN(C[C@H](C)N1C)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.19,6.72,0.277,3.14,3.58,34,9,2,487.2463,6,88.07
26a,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1cc(ncc1Cl)-n1nc(cc1C)C,0.79,6.10,0.267,2.63,3.467,32,8,2,454.1884,6,86.52
26b,C[C@@H]1C[C@H](C)CN(C1)c1cc(c(cn1)Cl)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C,3.49,5.46,0.232,0.93,4.531,33,7,2,471.2401,6,71.94
26c,C[C@@H]1CN(C[C@H](C)O1)c1cc(c(cn1)Cl)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C,0.93,6.03,0.256,2.61,3.418,33,8,2,473.2194,6,81.17
27a,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCCC(C1)C(F)(F)F,0.40,6.40,0.256,2.14,4.256,35,8,2,512.1914,7,84.83
27b,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCC(F)(F)CC1,0.31,6.51,0.276,2.82,3.689,33,8,2,480.1852,6,84.83
27c,CC1CN(CCC1(F)F)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.33,6.49,0.267,2.44,4.041,34,8,2,494.2009,6,84.83
27d,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCCC(CO)C1,0.13,6.88,0.292,4.00,2.884,33,9,3,474.2146,7,105.06
27e,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCC(F)(F)C(CO)C1,0.09,7.07,0.283,4.39,2.679,35,9,3,510.1958,7,105.06
27f,COCC1CN(CCC1(F)F)c1ncc(c(n1)Nc1ccc2c(c1)N(CCC(C)(C)O)C(=O)N2C)Cl,0.20,6.69,0.260,3.60,3.087,36,9,2,524.2114,8,94.06
27g,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCCC(C1)C#N,0.39,6.40,0.272,3.05,3.354,33,9,2,469.1993,6,108.62
27h,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CCC(CC1)C(F)(F)F,0.96,6.02,0.241,1.62,4.393,35,8,2,512.1914,7,84.83
28a,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1CC2CCC(C1)C2(F)F,0.71,6.15,0.246,2.13,4.022,35,8,2,506.2009,6,84.83
28b,CN1C(=O)N(CCC(C)(C)O)c2cc(ccc21)Nc1nc(ncc1Cl)N1C2CCC1CC(F)(F)C2,0.23,6.63,0.265,2.43,4.208,35,8,2,506.2009,6,84.83