Compound,SMILE,ACC IC50 (nM),ACC Ki (nM),MIC (µM) WT,MIC (µM) WT + PMBN,MIC (µM) ?acrAB,MIC (µM) ?acrAB + PMBN,MIC (µM) ?tolC,MIC (µM) ?tolC + PMBN,PAE (h) 8x,PAE (h) 16x,PAE (h) 32x,Fraction Dissociation,MIC ?acrAB (mg/mL),Biotin carboxylase Kiapp (nM)
1,BrC(C=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,? 1,,? 25,3.125,3.125,0.78,1.56,0.78,,,,,,
2,NC1=NC=C(C(N(CC2=CC=CC=C2)CC3=CC=CC=C3)=O)O1,,,,,,,,,,,,,,
3,O=C([C@@H](C)[C@@H]1C([C@@H](NC(C[C@@H](C2=CC=CC=C2)NC(/C=C/C=C/C)=O)=O)C(C)C)=O)NC1=O,4.5 ± 1.8,,> 25,3.125,25,0.39,1.56,0.1,,,,,,
4,BrC1=C(C)C(Br)=C(O[Si](C)(C)C(C)(C)C)C=C1,,,,,,,,,,,,,,
5,BrC1=C(CBr)C(Br)=C(O[Si](C)(C)C(C)(C)C)C=C1,,,,,,,,,,,,,,
6,BrC1=C(CC#N)C(Br)=C(O)C=C1,,,,,,,,,,,,,,
7a,C#CCCCCOCCOCCOCCOS(C1=CC=C(C)C=C1)(=O)=O,,,,,,,,,,,,,,
7b,C#CCCCCOCCOCCOCCOCCOCCOCCOS(C1=CC=C(C)C=C1)(=O)=O,,,,,,,,,,,,,,
7c,C#CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(C1=CC=C(C)C=C1)(=O)=O,,,,,,,,,,,,,,
7d,C#CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(C1=CC=C(C)C=C1)(=O)=O,,,,,,,,,,,,,,
7e,C#CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(C1=CC=C(C)C=C1)(=O)=O,,,,,,,,,,,,,,
7f,C#CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(C1=CC=C(C)C=C1)(=O)=O,,,,,,,,,,,,,,
8a,BrC1=CC=C(OCCCCC#C)C(Br)=C1CC#N,,,,,,,,,,,,,,
8b,BrC1=C(CC#N)C(Br)=C(OCCOCCOCCOCCCCC#C)C=C1,,,,,,,,,,,,,,
8c-p,BrC1=C(CC#N)C(Br)=CC(OCCOCCOCCOCCOCCOCCOCCCCC#C)=C1,,,,,,,,,,,,,,
8c,BrC1=C(CC#N)C(Br)=C(OCCOCCOCCOCCOCCOCCOCCCCC#C)C=C1,,,,,,,,,,,,,,
8d,BrC1=C(CC#N)C(Br)=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)C=C1,,,,,,,,,,,,,,
8e,BrC1=C(CC#N)C(Br)=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)C=C1,,,,,,,,,,,,,,
8f,BrC1=C(CC#N)C(Br)=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)C=C1,,,,,,,,,,,,,,
8g,BrC1=C(CC#N)C(Br)=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)C=C1,,,,,,,,,,,,,,
9a,BrC(C(OCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,? 1,,> 25,12.5,> 25,0.78,1.56,0.78,,,,,,
9b,BrC(C(OCCOCCOCCOCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,18.9 ± 4.0,,> 25,> 25,> 25,3.125,3.125,1.56,,,,,,
9c,BrC(C(OCCOCCOCCOCCOCCOCCOCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,31.7 ± 5.8,,> 25,> 25,> 25,6.25,6.25,6.25,,,,,,
9c-p,BrC(C=C(OCCOCCOCCOCCOCCOCCOCCCCC#C)C=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,849.1 ± 165.9 ,,ND,ND,>25,>25,>25,>25,,,,,,
9d,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,98.1 ± 21.3,,> 25,> 25,> 25,25,25,12.5,,,,,,
9e,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,82.2 ± 17.8,,> 25,> 25,> 25,> 25,25,12.5,,,,,,
9f,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,64.0 ± 11.2,,> 25,> 25,> 25,> 25,25,12.5,,,,,,
9g,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,126.5 ± 36.0,,> 25,> 25,> 25,> 25,> 25,12.5,,,,,,
10a,OCCOCCOCCOCCCCC#C,,,,,,,,,,,,,,
10b,OCCOCCOCCOCCOCCOCCOCCCCC#C,,,,,,,,,,,,,,
11a,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C,,,,,,,,,,,,,,
11b,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C,,,,,,,,,,,,,,
11c,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C,,,,,,,,,,,,,,
11d,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC#C,,,,,,,,,,,,,,
12,O=C(O)CCCCCCCCCCN=[N+]=[N-],,,,,,,,,,,,,,
13,O=C([C@@H](C)[C@@H]1C([C@@H](NC(C[C@@H](C2=CC=CC=C2)NC(OC(C)(C)C)=O)=O)C(C)C)=O)NC1=O,,,,,,,,,,,,,,
14,O=C([C@@H](C)[C@@H]1C([C@@H](NC(C[C@@H](C2=CC=CC=C2)NC(CCCCCCCCCCN=[N+]=[N-])=O)=O)C(C)C)=O)NC1=O,74.2 ± 12.01,,> 25,12.5,> 25,1.56,1.56,0.195,,,,,,
15,BrC1=CC=C(OCCCCC(N=N2)=CN2CCCCCCCCCCC(N[C@H](C3=CC=CC=C3)CC(N[C@@H](C(C)C)C([C@H](C(N4)=O)[C@H](C)C4=O)=O)=O)=O)C(Br)=C1C5=CC6=CN=C(N)N=C6N=C5N,1.81±0.41 ,,>25,> 25,> 25,12.5,> 25,0.78,1.93±0.19,2.16±0.32,3.81±0.15,18%,,
16,BrC(C(OCCOCCOCCOCCCCC(N=N1)=CN1CCCCCCCCCCC(N[C@H](C2=CC=CC=C2)CC(N[C@@H](C(C)C)C([C@H](C(N3)=O)[C@H](C)C3=O)=O)=O)=O)=CC=C4Br)=C4C5=CC6=CN=C(N)N=C6N=C5N,,0.26±0.085 (Ki),>25,> 25,> 25,6.25,3.125,0.78,1.01±0.24,1.16±0.33,2.59±0.09,24.40%,,
17,BrC(C(OCCOCCOCCOCCOCCOCCOCCCCC(N=N1)=CN1CCCCCCCCCCC(N[C@H](C2=CC=CC=C2)CC(N[C@@H](C(C)C)C([C@H](C(N3)=O)[C@H](C)C3=O)=O)=O)=O)=CC=C4Br)=C4C5=CC6=CN=C(N)N=C6N=C5N,,0.25±0.058 (Ki),>25,> 25,> 25,3.125,3.125,0.39,1.65±0.31,1.73±0.23,3.41±0.21,0%,,
17-p,BrC(C=C(OCCOCCOCCOCCOCCOCCOCCCCC(N=N1)=CN1CCCCCCCCCCC(N[C@H](C2=CC=CC=C2)CC(N[C@@H](C(C)C)C([C@H](C(N3)=O)[C@H](C)C3=O)=O)=O)=O)C=C4Br)=C4C5=CC6=CN=C(N)N=C6N=C5N,3.53 ±0.44 ,,ND,ND,>25,>25,6.25,0.78,0.86 ± 0.18,0.92 ± 0.31,1.13 ± 0.17,,,
18,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC(N=N1)=CN1CCCCCCCCCCC(N[C@H](C2=CC=CC=C2)CC(N[C@@H](C(C)C)C([C@H](C(N3)=O)[C@H](C)C3=O)=O)=O)=O)=CC=C4Br)=C4C5=CC6=CN=C(N)N=C6N=C5N,,0.31±0.13 (Ki),>25,> 25,> 25,3.125,3.125,0.78,1.2±0.36,1.79±0.13,3.43±0.02,16.60%,,
19,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC(N=N1)=CN1CCCCCCCCCCC(N[C@H](C2=CC=CC=C2)CC(N[C@@H](C(C)C)C([C@H](C(N3)=O)[C@H](C)C3=O)=O)=O)=O)=CC=C4Br)=C4C5=CC6=CN=C(N)N=C6N=C5N,,0.18±0.054 (Ki),>25,> 25,> 25,6.25,6.25,1.56,2.1±0.1,2.57±0.07,3.59±0.065,12.50%,,
20,BrC(C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCC(N=N1)=CN1CCCCCCCCCCC(N[C@H](C2=CC=CC=C2)CC(N[C@@H](C(C)C)C([C@H](C(N3)=O)[C@H](C)C3=O)=O)=O)=O)=CC=C4Br)=C4C5=CC6=CN=C(N)N=C6N=C5N,,0.33±0.46 (Ki),>25,> 25,> 25,12.5,12.5,1.56,1.94±0.26,3.75±0.25,4.55±0.15,5.70%,,
S1,BrC1=C(OC)C=CC(Br)=C1C,,,,,,,,,,,,,,
S2,BrC1=CC(OC)=CC(Br)=C1C,,,,,,,,,,,,,,
S3,BrC1=C(OC)C=CC(Br)=C1CBr,,,,,,,,,,,,,,
S4,BrC1=CC(OC)=CC(Br)=C1CBr,,,,,,,,,,,,,,
S5,BrC1=C(OC)C=CC(Br)=C1CC#N,,,,,,,,,,,,,,
S6,BrC1=CC(OC)=CC(Br)=C1CC#N,,,,,,,,,,,,,,
S7,BrC(C(OC)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,2,? 250
S8,BrC(C=C(OC)C=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,64,1200 ± 400
S9,BrC(C(O)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,8,614 ± 152
S10,BrC(C=C(O)C=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,16,783 ± 151
S11,BrC(C(OCCO)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,4,550 ± 88
S12,BrC(C=C(OCCO)C=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,32,730 ± 200
S13,BrC(C(OCCOCCOCCOCCO)=CC=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,> 64,774 ± 320
S14,BrC(C=C(OCCOCCOCCOCCO)C=C1Br)=C1C2=CC3=CN=C(N)N=C3N=C2N,,,,,,,,,,,,,³64,³1000