Compound,SMILE,"LOX IC50
(mM)"
2a,NCC1=CC=C(S(=O)(N2CCCCC2)=O)S1,"17, 21"
2b,NCC1=CC=C(S(=O)(N(C)C)=O)S1,"70, 72"
2c,NCC1=CC=C(S(=O)(NCC)=O)S1,"27, 31"
2d,NCC1=CC=C(S(=O)(N2[C@H](C(N)=O)CCC2)=O)S1,"11, 13"
2e,NCC1=CC=C(S(=O)(N2CCC[C@H]2CO)=O)S1,"3.1, 3.3"
2f,NCC1=CC=C(S(=O)(N2CCCC2C3=CC=CC=C3)=O)S1,"3.8, 3.8"
2g,NCC1=CC=C(S(=O)(N2CCC3=C2C=CC=C3)=O)S1,"1.9 [1.2, 3.1]"
2h,NCC1=CC=C(S(=O)(N2CCCC3=C2C=CC=C3)=O)S1,"2.5, 2.7"
2i,NCC1=CC=C(S(=O)(N2CCOCC2)=O)S1,"20, 25"
2j,NCC1=CC=C(S(=O)(N2CCNCCC2)=O)S1.Cl.Cl,"9.4, 12.7"
2k,NCC1=CC=C(S(=O)(N2CCCN(C)CC2)=O)S1,"3.1, 3.1"
2l,NCC1=CC=C(S(=O)(N2CCCN(C(NCC)=O)CC2)=O)S1,"2.1 [1.3, 3.2]"
2m,NCC1=CC=C(S(=O)(N2CCCN(S(=O)(C)=O)CC2)=O)S1,"0.93 [0.74, 1.17]"
3a,O=S(C1=CC=C(CN)S1)(C2CCCCC2)=O,"2.1 [0.65, 7.1]"
3b,O=S(C1=CC=C(CN)S1)(C2=CC=CC=C2)=O,"1.8 [1.4, 2.2]"
3c,O=S(C1=CC=C(CN)S1)(C2=CC=CC=N2)=O,"2.3 [1.2, 4.1]"
3d,NCC1=CC=C(S(C2=CC=CS2)(=O)=O)S1,"0.89, 1.3"
3e,NCC1=CC=C(S(=O)(C2=CC=CC(C3=CC=CC=C3)=C2)=O)S1.Cl,"5.5, 7.3"
3f,O=S(C1=CC=C(CN)S1)(C2=CC=CC3=C2C=CC=C3)=O,"4.7 [3.3, 6.8]"
3g,O=S(C1=CC=C(CN)S1)(C2=CC=C(C=CC=C3)C3=C2)=O,"0.69 [0.093, 5.1]"
3h,O=S(C1=CC=C(CN)S1)(C2=CC=C(NS(C)(=O)=O)C=C2)=O,"2.8 [1.8, 4.4]"
3i,CS(C1=CC=C(S(C2=CC=C(CN)S2)(=O)=O)C=C1)(=O)=O,"0.26 [0.15, 0.44]"
3j,CS(CCCCS(C1=CC=C(CN)S1)(=O)=O)(=O)=O,"12, 13"
4a,O=S(C1=CC=CC=C1)C2=CC=C(CN)S2,"6.9 [5.6, 8.6]"
4b,NCC1=CC=C(SC2=CC=CC=C2)S1.Cl,"14, 27"
4c,NCC1=CC=C(S(=O)(NCC2=CC=CC=C2)=O)S1,"15, 15"
4d,NCC1=CC=C(C(NCC2=CC=CC=C2)=O)S1,"20, 25"
4e,NCC1=CC=C(C2=CC=C(S(=O)(C)=O)C=C2)S1.Cl,"13 [7.4, 22]"
5a,NCC1=CC=C(S(CC2=CC=CC=C2)(=O)=O)N=C1,"25, 25"
5b,O=S(C1=CC=C(CN)S1)(CC2=CC=CC=C2)=O,"1.5 [0.47, 4.5]"
5c,NCC(S1)=CN=C1S(C2=CC=C3C(C=CC=C3)=C2)(=O)=O.Cl,"24, 27"
5d,O=S(C1=CN=C(CN)S1)(C2=CC3=C(C=CC=C3)C=C2)=O.Cl,"1.0, 1.2"
5e,NCC1=CC=C(C(NCC2=CC=CC=C2)=O)O1,"40, 45"
5f,NCC1=CC(C)=C(S(=O)(N2CCC3=C2C=CC=C3)=O)S1,"12, 13"
6a,CNCC1=CC=C(S(C2=CC=CC=C2)(=O)=O)S1.Cl,">100, >100"
6b,O=S(C1=CC=CC=C1)(C2=CC=C(C(C)N)S2)=O,">100, >100"
6c,O=S(C1=CC=C(C#N)S1)(C2=CC=CC=C2)=O,">100, >100"
6d,N=C(N)C1=CC=C(S(=O)(C2=CC=CC=C2)=O)S1.Cl,">100, >100"
6e,O=C(N)C1=CC=C(S(=O)(C2=CC=CC=C2)=O)S1,">100, >100"
6f,O=S(C1=CC=C(C=NO)S1)(C2=CC=C(C=CC=C3)C3=C2)=O,">100, >100"
7a,NCC1=C(S(=O)(C2=CC=C(C=CC=C3)C3=C2)=O)C=CS1,">100, >100"
7b,O=S(C1=CSC=C1CN)(C2=CC=C(C=CC=C3)C3=C2)=O,">100, >100"
7c,NCC1=CC(S(=O)(C2=CC=C(C=CC=C3)C3=C2)=O)=CS1,"11 [8.0, 18]"
8a,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC=C1)(=O)=O,"0.39 [0.27, 0.58]"
8b,O=S(C1=CC=C(CN)S1)(C2=CC=CC=C2S(=O)(C)=O)=O,"1.4 [1.2, 1.7]"
8c,O=S(C(C=C1)=CC=C1S(C2=CC=C(CN)S2)(=O)=O)(N3CCCC3)=O,"0.92 [0.78, 1.1]"
8d,NCC1=CC=C(S(C2=CC=CC(S(N3CCCC3)(=O)=O)=C2)(=O)=O)S1,"0.61 [0.48, 0.77]"
8e,NCC1=CC=C(S(C2=CC=CC(S(=O)(N3CCC[C@H]3CO)=O)=C2)(=O)=O)S1,"0.42 [0.34, 0.53]"
8f,O=S(C1=CC=C(S(C2=CC=CC=C2)(=O)=O)C=C1)(C3=CC=C(CN)S3)=O,"1.6, 2.0"
8g,O=S(C1=CC=C(CN)S1)(C2=CC=C(S(CCO)(=O)=O)C=C2)=O.Cl,"0.29 [0.11, 0.78]"
8h,NCC1=CC=C(S(=O)(C2=CC=C(S(CCCO)(=O)=O)C=C2)=O)S1.Cl,"0.44, 0.46"
8i,O=S(C1=CC=C(CN)S1)(C2=CC=C(S(CCN3CCCC3)(=O)=O)C=C2)=O.Cl.Cl,"0.59 [0.47, 0.73]"
8j,NCC1=CC=C(S(=O)(C2=CC=C(S(=O)(CCNC(C)=O)=O)C=C2)=O)S1.Cl,"0.72 [0.58, 0.91]"
8k,NCC1=CC=C(S(C2=CC=C(S(=O)(CCOC)=O)C=C2)(=O)=O)S1.Cl,"1.3, 2.1"
9a,O=S(C1=CC=C(CN)S1)(C2=CC(C(C)(C)C)=CC(S(C)(=O)=O)=C2)=O,"1.2 [0.88, 1.73]"
9b,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(OC(C)(C)C)=C1)(=O)=O,"1.9 [1.5, 2.3]"
9c,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(C#C[Si](C)(C)C)=C1)(=O)=O.Cl,"2.5 [1.6, 3.9]"
9d,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(C3=CN(C)N=C3)=C1)(=O)=O,"1.7 [1.56, 1.75]"
9e,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(C3=CC=NC=C3)=C1)(=O)=O,"1.4, 1.7"
9f,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(C3=CC=CC=C3)=C1)(=O)=O,"0.90 [0.55, 1.48]"
9g,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(C3=CC=C(C)C=C3)=C1)(=O)=O,"1.1 [0.75, 1.62]"
9h,O=S(C1=CC=C(CN)S1)(C2=CC(C3=CC(C)=CC(C)=C3)=CC(S(C)(=O)=O)=C2)=O,"3.7 [1.7, 8.2]"
9i,CS(C1=CC(S(C2=CC=C(CN)S2)(=O)=O)=CC(C3=C(CC)C=CC=C3)=C1)(=O)=O,"6.5 [3.9, 11]"
9j,NCC1=CC=C(S(C2=CC=C(S(C)(=O)=O)C(C3=CN(C)N=C3)=C2)(=O)=O)S1.Cl.Cl,"0.71, 0.76"
9k,NCC1=CC=C(S(C2=CC=C(S(C)(=O)=O)C(C3=CC=CC=C3)=C2)(=O)=O)S1,"0.80, 0.81"
9l,NCC1=CC=C(S(C2=CC=C(S(C)(=O)=O)C(C3=CC=C(C)C=C3)=C2)(=O)=O)S1.Cl,"0.76, 0.86"
10a,NCC1=CC=CS1,na
10b,NCC1=CC(C)=CS1,na
11a,O=S(C1=CC=C(CNC(C(F)(F)F)=O)S1)(Cl)=O,na
11b,O=S(C1=C(C)C=C(CNC(C(F)(F)F)=O)S1)(Cl)=O,na
12,O=S(C1=CC=C(CNC(C(F)(F)F)=O)S1)(N2CCCN(CC2)C(OC(C)(C)C)=O)=O,na
14,CC1=CC=CS1,na
15,CC1=CC=C(S(C2=CC=CC=N2)(=O)=O)S1,na
16,CC1=CC=C(S(CCCCS(C)(=O)=O)(=O)=O)S1,na
17a,BrC1=CC=C(C#N)S1,na
17b,BrC1=NC=C(C#N)S1,na
19,CS(NC(C=C1)=CC=C1SC2=CC=C(C#N)S2)(=O)=O,na
25,SC1=CC=C(Cl)C=C1,na
26,O=S(C1=CC=C(CNC(OC(C)(C)C)=O)S1)(C2=CC=C(Cl)C=C2)=O,na
28,O=S(C1=CC=C(CNC(OC(C)(C)C)=O)S1)(C2=CC=C(S(C=C)(=O)=O)C=C2)=O,na
29,N#CC1=CC=C(SC2=CC=CC=C2)S1,na
30,O=S(C1=CC=C(C#N)S1)(C2=CC=C(S(=O)(C3=CC=CC=C3)=O)C=C2)=O,na
31,BrC1=CC(C(C)(C)C)=CC(Br)=C1,na
32,BrC1=CC(C(C)(C)C)=CC(S(C)(=O)=O)=C1,na
33,CS(C1=CC(SC2=CC=C(C([H])=O)S2)=CC(C(C)(C)C)=C1)(=O)=O,na
34,BrC1=CC(S(C)(=O)=O)=CC(S(C2=CC=C(CNC(OC(C)(C)C)=O)S2)(=O)=O)=C1,na
35,SC1=CC=C(F)C(Br)=C1,na
36,FC(C(Br)=C1)=CC=C1S(C2=CC=C(CNC(OC(C)(C)C)=O)S2)(=O)=O,na
37,BrC1=CC(S(C2=CC=C(CNC(OC(C)(C)C)=O)S2)(=O)=O)=CC=C1S(C)(=O)=O,na
39,CN(CC1=CC=C(SC2=CC=CC=C2)S1)C(OC(C)(C)C)=O,na
40,CC(C1=CC=C(Cl)S1)=O,na
41,CC(C1=CC=C(S(C2=CC=CC=C2)(=O)=O)S1)=O,na
42,N#CC1=CC=C(SC2=CC=C(C=CC=C3)C3=C2)S1,na
43,O=S(C1=CC=C(C#N)S1)(C2=CC=C(C=CC=C3)C3=C2)=O,na
46,ClC1=CC=C(CNC(OC(C)(C)C)=O)C=N1,na
47,CC(C)(C)OC(NCC1=CC=C(SCC2=CC=CC=C2)N=C1)=O,na
48,BrC1=CN=C(CNC(OC(C)(C)C)=O)S1,na
49,CC(OC(NCC1=NC=C(SC2=CC=C(C=CC=C3)C3=C2)S1)=O)(C)C,na
51,BrC1=C(C#N)SC=C1,na
52,O=S(C1=C(C#N)SC=C1)(C2=CC(C=CC=C3)=C3C=C2)=O,na
53,BrC1=CSC=C1C#N,na
54,O=S(C1=CSC=C1C#N)(C2=CC=C(C=CC=C3)C3=C2)=O,na
55,BrC1=CSC(C#N)=C1,na
56,O=S(C1=CSC(C#N)=C1)(C2=CC=C(C=CC=C3)C3=C2)=O,na
57,CSC1=CC=C(B(O)O)C=C1,na
58,CSC(C=C1)=CC=C1C2=CC=C(C#N)S2,na
59,O=S(C(C=C1)=CC=C1C2=CC=C(CNC(OC(C)(C)C)=O)S2)(C)=O,na