Compound_ID,SMILES,STAT3 IC50,STAT3 Ki (nM),DC50 of STAT3 in Molm-16 (µM),IC50 in Molm16 (µM),DC50 of STAT3 in SU-DHL-1 (µM),IC50 in SU-DHL-1 (µM)
1,O=C1[C@@H](NC([C@@H](NC(C)=O)CC2=CC=C(OP(O)(O)=O)C=C2)=O)CCCC[C@@H]3N1[C@H](C(N[C@H](C(NCC4=CC=CC=C4)=O)CCC(N)=O)=O)CC3,,47±35,,,,
2,O=C1[C@@H](NC(C2=CC(C=C(OP(O)(O)=O)C=C3)=C3N2)=O)CCCC[C@@H]4N1[C@H](C(N[C@H](C(NCC5=CC=CC=C5)=O)CCC(N)=O)=O)CC4,,25±13,,,,
3,O=C1[C@@H](NC(C2=CC(C=C(CP(O)(O)=O)C=C3)=C3N2)=O)CCCC[C@@H]4N1[C@H](C(N[C@H](C(NCC5=CC=CC=C5)=O)CCC(N)=O)=O)CC4,,761±230,,,,
4,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CCCC[C@@H]4N1[C@H](C(N[C@H](C(NCC5=CC=CC=C5)=O)CCC(N)=O)=O)CC4,,7±1,,,,
5,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C)CC[C@@H]4N1[C@H](C(N[C@H](C(NCC5=CC=CC=C5)=O)CCC(N)=O)=O)CC4,,14±3,,,,
6,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(C)=O)CC[C@@H]4N1[C@H](C(N[C@H](C(NCC5=CC=CC=C5)=O)CCC(N)=O)=O)CC4,,14±0,,,,
7,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C)CC[C@@H]4N1[C@H](C(N[C@H](C(NC(C5=CC=CC=C5)C6=CC=CC=C6)=O)CCC(N)=O)=O)CC4,,12±1,,,,
8,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(C)=O)CC[C@@H]4N1[C@H](C(N[C@H](C(NC(C5=CC=CC=C5)C6=CC=CC=C6)=O)CCC(N)=O)=O)CC4,,14±4,,,,
9,O=C1[C@@H](NC(C2=CC(C=C(OP(O)(O)=O)C=C3)=C3N2)=O)CN(C(C)=O)CC[C@@H]4N1[C@H](C(N[C@H](C(NC(C5=CC=CC=C5)C6=CC=CC=C6)=O)CCC(N)=O)=O)CC4,,33±5,,,,
10,O=C1[C@@H](NC(C2=CC(C=C(CP(O)(O)=O)C=C3)=C3N2)=O)CN(C(C)=O)CC[C@@H]4N1[C@H](C(N[C@H](C(NC(C5=CC=CC=C5)C6=CC=CC=C6)=O)CCC(N)=O)=O)CC4,,584±40,,,,
11,O=C1[C@@H](NC(/C=C(C)/C2=CC=C(C(F)(P(O)(O)=O)F)C=C2)=O)CN(C(C)=O)CC[C@@H]3N1[C@H](C(N[C@H](C(NC(C4=CC=CC=C4)C5=CC=CC=C5)=O)CCC(N)=O)=O)CC3,,164±30,,,,
12,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,2.63,0.95± 0.081,,
13,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.26,0.078 ± 0.029,,
14,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.06,0.013 ± 0.010,0.028,0.61 ± 0.014
15,O=C1[C@@H](NC(C(N2)=CC3=C2C=CC(C(F)(F)P(O)(O)=O)=C3)=O)CN(C(CCCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.09,0.025 ± 0.007,,
16,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.15,0.042 ± 0.004,,
17,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(CCCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.65,0.147 ± 0.027,0.919,> 10
18,O=C1[C@@H](NC(C(N2)=CC3=C2C=CC(C(F)(F)P(O)(O)=O)=C3)=O)CN(C(OCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.24,0.128 ± 0.050,0.049,2.37 ± 0.70
19,O=C1[C@@H](NC(C(N2)=CC3=C2C=CC(C(F)(F)P(O)(O)=O)=C3)=O)CN(C(NCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.05,0.091 ± 0.081,0.011,0.43 ± 0.16
20,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(C4=CN(CCCC#CC5=CC=CC6=C5CN(C6=O)C7C(NC(CC7)=O)=O)N=C4)=O)CC[C@@H]8N1[C@H](C(N[C@H](C(NC(C9=CC=CC=C9)C%10=CC=CC=C%10)=O)CCC(N)=O)=O)CC8,,,0.18,0.241 ± 0.246,,
21,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCN4N=CC(C#CC5=CC=CC6=C5CN(C6=O)C7C(NC(CC7)=O)=O)=C4)=O)CC[C@@H]8N1[C@H](C(N[C@H](C(NC(C9=CC=CC=C9)C%10=CC=CC=C%10)=O)CCC(N)=O)=O)CC8,,,0.25,0.232 ± 0.175,,
22,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(N4CCC(CCC#CC5=CC=CC6=C5CN(C6=O)C7C(NC(CC7)=O)=O)CC4)=O)CC[C@@H]8N1[C@H](C(N[C@H](C(NC(C9=CC=CC=C9)C%10=CC=CC=C%10)=O)CCC(N)=O)=O)CC8,,,0.18,0.099 ± 0.054,,
23,O=C([C@@H]1CC[C@@H](N21)CCN(C(CCN(CC3)CCC3C#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)C[C@H](NC(C(N7)=CC8=C7C=CC(C(F)(F)P(O)(O)=O)=C8)=O)C2=O)N[C@H](C(NC(C9=CC=CC=C9)C%10=CC=CC=C%10)=O)CCC(N)=O,,,2.47,0.36 ± 0.056,,
24,O=C([C@@H]1CC[C@@H](N21)CCN(C(CC(N(CC3)CCC3C#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)=O)C[C@H](NC(C(N7)=CC8=C7C=CC(C(F)(F)P(O)(O)=O)=C8)=O)C2=O)N[C@H](C(NC(C9=CC=CC=C9)C%10=CC=CC=C%10)=O)CCC(N)=O,,,0.38,0.067 ± 0.032,,
25,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCCCC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.16,0.063 ± 0.016,,
26,O=C1[C@@H](NC(C(N2)=CC3=C2C=CC(C(F)(F)P(O)(O)=O)=C3)=O)CN(C(CCCCCCNC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.09,0.059 ± 0.016,,
27,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4C(N(C5=O)C6C(NC(CC6)=O)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,3.54,0.582 ± 0.654,> 10,> 10
28,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC(CN5C6C(NC(CC6)=O)=O)=C(C=C4)C5=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.41,0.104 ± 0.071,,
29,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC(C=C4)=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,0.36,0.711 ± 0.262,,
30,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NCC8=CC=CC=C8)=O)CCC(N)=O)=O)CC7,,,0.22,0.210 ± 0.109,0.055,3.24 ± 0.57
31,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC)=O)CCC(N)=O)=O)CC7,,,0.64,0.226 ± 0.114,0.89,> 10
32,O=C1[C@@H](NC(C2=CC(C=C(OP(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,>10,>2,,
33,O=C1[C@@H](NC(C2=CC(C=C(CP(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(NC(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,>10,>2,,
34,O=C1[C@@H](NC(/C=C(C2=CC=C(C(F)(F)P(O)(O)=O)C=C2)\C)=O)CN(C(CCCCCC#CC3=CC=CC4=C3CN(C4=O)C5C(NC(CC5)=O)=O)=O)CC[C@@H]6N1[C@H](C(N[C@H](C(NC(C7=CC=CC=C7)C8=CC=CC=C8)=O)CCC(N)=O)=O)CC6,,,4.45,1.25 ± 0.71,> 10,> 10
35,O=C1[C@@H](NC(C2=CC(C=C(C(F)(F)P(O)(O)=O)C=C3)=C3N2)=O)CN(C(CCCCCC#CC4=CC=CC5=C4CN(C5=O)C6C(N(C)C(CC6)=O)=O)=O)CC[C@@H]7N1[C@H](C(N[C@H](C(NC(C8=CC=CC=C8)C9=CC=CC=C9)=O)CCC(N)=O)=O)CC7,,,>10,5.21 ± 6.04,,