Compound_ID,SMILES,,"Affinity(pKi ± SEM, mean Ki in nM)",KRI,kon (M-1s-1),koff (s-1),RT (min)
1,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCC)=O,,8.5 ± 0.02 (3.2),0.99 (0.97; 1.0),(8.5 ± 1.2) x 10^5,(3.2 ± 0.02) x 10^-4,52 ± 0.3
5,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1[H])=O,,7.0 ± 0.02 (108),0.38 ± 0.12,(5.3 ± 1.5) x 10^5,(1.4 ± 0.5) x 10^-2,2.2 ± 1.4
6,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1C)=O,,7.7 ± 0.1(20.8),0.54 (0.52; 0.55),,,
7,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC)=O,,8.0 ± 0.1 (10.7),0.80 (0.85; 0.75),,,
8,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCCC)=O,,8.8 ± 0.1 (1.5),1.29 (1.27; 1.31),,,
9,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCCCC)=O,,8.5 ± 0.02 (3.5),1.11 (0.98; 1.24),(1.1 ± 0.1) x 10^6,(6.0 ± 0.5) x 10^-4,28 ± 2.2
10,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCCCCC)=O,,8.6 ± 0.1 (2.8),2.18 (2.15; 2.21),(2.3 ± 1.0) x 10^5,(8.2 ± 1.3) x 10^-5,213 ± 35
11,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCCCCCC)=O,,8.2 ± 0.2 (6.8),4.06 (3.66; 4.46),(4.2 ± 0.3) x 10^5,(6.2 ± 0.2) x 10^-5,278 ± 45
12,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC=C)=O,,8.3 ± 0.1 (5.9),0.72 (0.46; 0.99),,,
13,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC#C)=O,,8.4 ± 0.02 (4.3),1.20 (1.16; 1.23),,,
14,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCC=C)=O,,8.9 ± 0.1 (1.4),1.23 (1.04; 1.41),,,
15,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCOC)=O,,7.7 ± 0.2 (23),0.70 (0.70; 0.70),(4.3 ± 0.8) x 10^5,(6.3 ± 0.7) x 10^-4,27 ± 2.6
16,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCCO)=O,,7.1 ± 0.1 (81),1.04 ± 0.11,,,
17,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC(C)C)=O,,8.9 ± 0.02 (1.2),1.64 ± 0.24,(7.8 ± 2.7) x 10^5,(2.0 ± 0.8) x 10^-4,148 ± 102
18,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC(C)(C)C)=O,,8.5 ± 0.1 (3.5),1.73 ± 0.28,(5.5 ± 1.3) x 10^5,(1.1 ± 0.4) x 10^-4,250 ± 147
19,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCC(C)C)=O,,8.5 ± 0.04 (3.5),1.39 (1.23; 1.55),,,
20,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CCC(C)(C)C)=O,,8.1 ± 0.02 (8.0),0.95 (1.02; 0.87),,,
21,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1C[Si](C)(C)C)=O,,8.6 ± 0.03 (2.7),1.36 (1.26; 1.45),,,
2,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC5CC5)=O,,9.0 ± 0.02 (1.0),2.68 ± 0.48,(2.8 ± 0.5) x 10^6,(6.0 ± 1.7) x 10^-5,315 ± 105
22,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC=C4)C(N1CC5CCC5)=O,,8.6 ± 0.03 (2.7),1.48 (1.66;1.30),,,
24,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC(C)=C4)C(N1CC5CC5)=O,,8.8 ± 0.02 (1.5),1.18 (1.18; 1.17),,,
25,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=C(C)C=C4)C(N1CC5CC5)=O,,9.0 ± 0.1 (0.92),1.15 (1.03; 1.27),,,
26,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=C(CC)C=C4)C(N1CC5CC5)=O,,9.2 ± 0.04 (0.71),0.81 (0.82; 0.79),,,
27,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC(OC)=C4)C(N1CC5CC5)=O,,9.4 ± 0.03 (0.38),2.24 (2.32; 2.15),(4.8 ± 0.2) x 10^5,(4.7 ± 0.7)x 10^-5,376 ± 58
28,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=C(OC)C=C4)C(N1CC5CC5)=O,,8.9 ± 0.01 (1.4),1.39 (1.22; 1.55),(4.8 ± 0.1) x 10^5,(7.8 ± 2.0) x 10^-5,250 ± 72
29,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=CC(Cl)=C4)C(N1CC5CC5)=O,,8.3 ± 0.02 (4.9),0.89 (1.06; 0.72),(8.2 ± 1.3) x 10^5,(4.7 ± 0.7) x 10^-4,36 ± 5.5
30,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=C(Cl)C=C4)C(N1CC5CC5)=O,,8.9 ± 0.01 (1.2),1.11 (1.02; 1.20),(3.0 ± 0.3) x 10^6,(8.2 ± 0.2) x 10^-4,20 ± 0.5
31,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=C(Cl)C(Cl)=C4)C(N1CC5CC5)=O,,8.3 ± 0.01 (5.3),3.12 (3.49; 2.75),(1.0 ± 0.1) x 10^5,(5.3 ± 1.5) x 10^-5,391 ± 137
32,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CC4=CC=C(Br)C=C4)C(N1CC5CC5)=O,,8.9 ± 0.1 (1.2),1.19 (1.30; 1.08),,,
33,O=C1C2=C(N=C3N2C=CC(OC)=C3)N(CCC4=CC=CC=C4)C(N1CC5CC5)=O,,8.1 ± 0.04 (7.7),1.09 (1.21; 0.97),,,
,,,,,,,
S1,O=C1C2=C(N=C3N2C=CC=C3)N(CC4=CC=CC=C4)C(N1CC)=O,,,0.61 (0.63; 0.59),,,
S2,O=C1C2=C(N=C3N2C=CC=C3)N(CC4=CC=CC=C4)C(N1CCC)=O,,,0.59 (0.40; 0.77),,,
S3,O=C1C2=C(N=C3N2C=CC=C3)N(CC4=CC=CC=C4)C(N1CC(C)C)=O,,,0.88 (0.85; 0.90),,,
S4,O=C1C2=C(N=C3N2C=CC=C3)N(CC4=CC=CC=C4)C(N1CC=C)=O,,,0.88 (0.79; 0.96),,,
S5,O=C1C2=C(N=C3N2C=CC=C3)N(CC4=CC=CC=C4)C(N1CC#C)=O,,,1.16 ± 0.38,,,
S6,O=C1C2=C(N=C3N2C=CC=C3)N(CC4=CC=CC=C4)C(N1CC5CC5)=O,,,1.01 (1.08; 0.93),,,