Compound_ID,Lab code,SMILES,KD (uM),IC50 (uM)
1,MC4624,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCC4=CC=CC=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,13± 2,15 ± 3
2,MC4679,NC(C=C1)=CC=C1CNC2=C(N=CN3[C@@H]([C@@H]4O)O[C@@H]([C@H]4O)CO)C3=NC=N2,14 ± 3,10 ± 1
3,MC4680,C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O,5.3 ± 0.8,4.8 ± 0.6
4,MC4682,O[C@H]([C@@H]1O)[C@H](N2C3=NC=NC(NCC4=CC=CC(I)=C4)=C3N=C2)O[C@@H]1C(NC)=O,3.9 ± 0.6,8 ± 1
5,MC4722,O[C@]1([H])[C@@](O)([H])[C@](C(NC)=O)([H])O[C@]1(N(C=N2)C3=C2C(NCC4=CC(I)=CC=C4)=NC(Cl)=N3)[H],,
6,MC4683,O[C@H]([C@@H]1O)[C@H](N2C3=NC=NC(N[C@H]4CCC5=C4C=CC=C5)=C3N=C2)O[C@@H]1CO,49 ± 37,43 ± 8
7,MC4720,O[C@@H]([C@@H](O[C@@H]1CO)N2C3=NC=NC(SCC4=CC=C([N+]([O-])=O)C=C4)=C3N=C2)[C@@H]1O,,
8,MC4681,O[C@@H]([C@@H](O[C@@H]1CO)N2C3=NC=NC(NCCC4=CC=CC=C4)=C3N=C2)[C@@H]1O,2.9 ± 0.5,2.5 ± 0.4
9,MC4721,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCC4=CC=C(N)C=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,18 ± 2,
10,MC4742,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCC4=CC=C(C5=CC=CC=C5)C=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
11,MC4736,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCC4=C(C=CC=C5)C5=CC=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
12,MC4737,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCC4=CC(C=CC=C5)=C5C=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
13,MC4719,O[C@@H]([C@@H](O[C@@H]1CO)N2C3=NC=NC(NCCC4=CNC5=C4C=CC=C5)=C3N=C2)[C@@H]1O,,
14,MC4741,O[C@@H]([C@@H](O[C@@H]1CO)N2C3=NC=NC(NCCCC4=CC=CC=C4)=C3N=C2)[C@@H]1O,0.5 ± 0.1,0.7 ± 0.1
15,MC4800,OC[C@]1(O[C@]([H])([C@@]([H])([C@@]1(O)[H])O)N2C=NC3=C2N=CN=C3NCCCC4=CC=C(N)C=C4)[H],1.5 ± 0.3,1.4 ± 0.2
16,MC4761,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCC4=CC=C(O)C=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,0.23 ± 0.05,0.51 ± 0.05
17,MC6760,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCC4=CC=C(OC)C=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
18,MC4756,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCCC4=CC=CC=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,1.6 ± 0.5,1.6 ± 0.3
19,MC4757,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCCCC4=CC=CC=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,1.3 ± 0.1,1.3 ± 0.2
20,MC4795,OC[C@]1(O[C@]([H])([C@@]([H])([C@@]1(O)[H])O)N2C=NC3=C2N=CN=C3NCCCCCO)[H],,
21,MC4758,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCCCCC4=CC=CC=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
22,MC4724,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NC4=CC=C(CC(NC5=CC=C(CC(NCCN)=O)C=C5)=O)C=C4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
23,MC4723,NC1=C(N=CN2[C@@H]([C@@H]3O)O[C@@H]([C@H]3O)C(NCC)=O)C2=NC(NCCC4=CC=C(CCC(O)=O)C=C4)=N1.Cl,,
24,MC4750,NC1=NC(N2N=CC(C(NC)=O)=C2)=NC3=C1N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,,
25,MC4748,NC1=NC(N(CC2=CC=CC(CO[C@@H]3COCC3)=N2)N=N4)=C4C(C5=CC=C(C)O5)=N1,,
26,MC4753,NC1=NC(N(CC2=CC=C(N)C(C)=C2)N=N3)=C3C(C4=CC=CO4)=N1,,
27,MC4752,OC1=CC=C(CCNC2=NC3=NC(C4=CC=CO4)=NN3C(N)=N2)C=C1,,
28,MC4751,NC1=NC(N(CCCC2=CC=C(OC)C=C2)N=C3)=C3C4=NC(C5=CC=CO5)=NN14,,
29,MC4749,NC1=NC(N(CCN2CCN(C3=CC=C(OCCOC)C=C3)CC2)N=C4)=C4C5=NC(C6=CC=CO6)=NN15,,
30,MC4754,NC(CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1)=O,,
31,MC4764,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NC4CCN(CC5=CC=CC=C5)CC4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
32,MC4770,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCNC4=CC=NC5=C4C=CC=C5)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
33,MC4771,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCN(C)CC#C)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
34,MC4776,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCN4CCCCC4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
35,MC4769,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCN4CCOCC4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
36,MC4778,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCCN4CCN(C)CC4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,,
37,MC4830,O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=N2)C3=C2C(NCC4CCN(C(OC(C)(C)C)=O)CC4)=NC=N3,1.1 ± 0.2,2.0 ± 0.2
38,MC4777,OC[C@@]1([H])O[C@](N(C=N2)C3=C2C(NCCC4CCN(C(OC(C)(C)C)=O)CC4)=NC=N3)([H])[C@@](O)([H])[C@]1([H])O,0.14 ± 0.03,0.71 ± 0.03
39,MC4799,OC[C@]1(O[C@]([H])([C@@]([H])([C@@]1(O)[H])O)N2C=NC3=C2N=CN=C3NCCCC4CCN(C(OC(C)(C)C)=O)CC4)[H],0.14 ± 0.02,0.39 ± 0.02
40,MC4831,O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=N2)C3=C2C(N4CCC(CCNC(OC(C)(C)C)=O)CC4)=NC=N3,,
41,MC4832,O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=N2)C3=C2C(N4CCC5(CN(C(OC(C)(C)C)=O)CC5)CC4)=NC=N3,,
42,MC4919,OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C(N=CN=C32)NCCCC4CCNCC4)O1)O)O,,3.8 ± 0.3