| Molecule | Experimental hERG | Predicted hERG |
|---|---|---|
| [2H]C([2H])([2H])OC1=CC(=NC=C1C#N)C(O)CN1CCN(C[C@H](O)C2=CC=C3C(=O)OCC3=C2C)CC1 | 4.52 | 4.7 |
| NC1=NC2=C(C=C(Cl)C=C2O1)C(=O)N[C@H]1C[N@@]2CC[C@H]1CC2 | 5.32 | 5.55 |
| O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 | 3.52 | 4.82 |
| CC(C)OC1=CC(=CC=C1F)[C@@](CC1=CC=CC=C1)(NC[C@H](O)C(F)(F)F)C1=CC(F)=CC(OC(F)(F)C(F)F)=C1 | 4.92 | 5.13 |
| CC(C)COC1=CC=CC=C1CN1CCC2(CC1)CCN(CC2)C(=O)C1=CC=NC=N1 | 5.31 | 6.44 |
| CCOC1=CC(=NC=C1C#N)C(O)CN1CCN(C[C@H](O)C2=CC=C3C(=O)OCC3=C2C)CC1 | 4.92 | 4.78 |
| O[C@@]1(CC23CCC(CC2)(CO3)NCC2=CC3=C(OCS3)C=N2)CN2C3=C1C(F)=CN=C3C=CC2=O | 4.47 | 4.73 |
| CCN1CCCC1CNC1=NC=NC2=C1NC1=C2C=C(Cl)C=C1 | 6.77 | 6.16 |
| CCCN1CNC2=CC(NC3=CC=NC4=CC(Cl)=CC=C34)=CC=C2C1 | 7.66 | 6.53 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC2)NC(=O)C2=CNC(=O)C(Cl)=C2)=C1 | 4.71 | 5.5 |
| CN1N=CC=C1C1=CC(NC(=O)C2=CC=C(F)C=C2F)=CC=C1OCCN1CCOCC1 | 5.39 | 5.23 |
| NC1=C(C(NC2=CC(NC(=O)C=C)=CC=C2)=NC=N1)C1=CC=C(OC2=CC=CC=C2)C=C1 | 6.28 | 5.63 |
| CN1C(=NC(=C1C1=CC=NC(N)=C1)C1=CC=C(F)C=C1)S(C)=O | 4.08 | 5.34 |
| COC(=O)C(CC1=CNC2=CC=CC=C12)NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1 | 5.02 | 5.28 |
| COC1=CC=C(NC2=NC(CN3CCC(CC4=CC=CC=C4)CC3)=NC(N)=N2)C=C1 | 6.63 | 6.93 |
| C[C@@H]1CN(CCN1)C1=NC(NC2=CC=NC=N2)=C2N(CCOCC(F)(F)F)N=C(C)C2=N1 | 6.05 | 5.51 |
| FC1=CC(F)=C(NC(=O)CN2CCN(C\C=C\C3=CC=CC=C3)CC2)C=C1 | 6.84 | 6.79 |
| NC(=O)C1=CC=C(C=N1)C1=NC2=CC=CC(C3=CC=CC=C3)=C2C(NCC2=CC=CC=N2)=N1 | 5.34 | 5.45 |
| O=C1NC[C@H](C2=CC=CC=C2)C11CCN(CC1)[C@H]1CCCC[C@@H]1C1=CC=CC=C1 | 5.85 | 5.97 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC(=O)N3CCCC[C@H]3C(=O)N3CCCC3)CC2)=C1 | 5 | 4.95 |
| COC(=O)C(CCCN1CCN(CC1)C1=CC=CC=C1OC)(C(C)C)C1=CC=C(Br)C=C1 | 5.86 | 6.01 |
| CN(C\C=C\C1=CC=C(C=C1)C(F)(F)F)CC1=CC=C2CCCOC2=C1 | 5.54 | 5.78 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC(=O)N3CCCCC3C(=O)N3CCCC3)CC2)=C1 | 5 | 4.95 |
| CC(OC1=CC=C(C=C1C(=O)N1CCN(CC1)C1=CC=C(C=C1F)C#N)S(C)(=O)=O)C(F)(F)F | 5.52 | 5.47 |
| CC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C(=N)N1CCCC1)C1=CC2=CC=CC=C2C=C1C#N | 6.06 | 5.99 |
| OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN1CCN(CC1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 4.33 | 5.45 |
| C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C(F)=C1 | 4.16 | 4.25 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3)C(F)(F)F)C2)=NN=C1C1=CC=CC=N1 | 6.69 | 6.59 |
| OCCONC(=O)C1=C(NC2=CC=C(I)C=C2F)N2C=NC=C2C=C1 | 5.36 | 5.23 |
| N[C@H]1CN(CC2=CC=C(C=C2)C#N)C[C@H]1C(=O)N1CCC[C@H]1C#N | 5 | 4.63 |
| COC1=CN=C2N=CC(=O)N(CCN3CCC(CC3)C3=NC4=CC(Cl)=C(C)C=C4N3)C2=C1 | 5 | 5.73 |
| OC(COC1=CC=C(C=C1)C#N)CN1CCN(CC(O)COC2=CC=C(C=C2)C#N)CC1 | 7.02 | 6.82 |
| CC(C)C(CN1C=CN=C1)NC(=O)NC1CCN(CC2=CN(C=C2)C2=CC=C(C=C2)C(F)(F)F)CC1 | 4.68 | 5.35 |
| O[C@H](COC1=CC(O)=CC=C1C(=O)NC1CC1)CN1CCC2(CC3=CC(Cl)=CC=C3O2)CC1 | 6.52 | 5.45 |
| COC1=CC=C(CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(CC3CCCO3)C2=N)C=C1 | 6.61 | 6.83 |
| CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)NC2=NC=CC=C32)CC1 | 6.04 | 5.21 |
| CC#CC1=CN=CC(=C1)C1=CC=C2OCC3(COC3)C3(CSC(N)=N3)C2=C1 | 5.22 | 5.33 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3)C(F)(F)F)C2)=NN=C1C1CCC(CC1)NC(C)=O | 5.16 | 5.77 |
| O=C1NC[C@@H](C2=CC=CC=C2)C11CCN(CC1)C1CCCCC1C1=CC=CC=C1 | 5.85 | 5.97 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3)C(F)(F)F)C2)=NN=C1C1=CC=CN=C1C | 5.2 | 6.09 |
| CN1CCN(CC1)C1=C2C=C(CO)SC2=NC2=CC=CC=C2N1 | 5.31 | 6.12 |
| CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1 | 5.17 | 5.8 |
| CC1=NC(OC2=CC=C(C=C2)C(N)=O)=CC=C1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)C1=CC=CC=C1 | 4.75 | 5.83 |
| CC(C)CON=CCOC1=CC=C(CN2CCC(CC2)NC(=O)C2=CC(=O)C3=CC=C(F)C=C3O2)C=C1F | 6.35 | 6.24 |
| COC[C@H]1CCCN1CCN1N=CC2=CC(=CC=C12)N1C=CC(OCC2=CC=CC=C2)=CC1=O | 6.1 | 5.47 |
| COCCN1C(=N)C(=CC2=C1N=C1N(C=CC=C1C)C2=O)C(=O)NCCC1=CC=CC=C1 | 6.79 | 6.85 |
| CC(=O)C1=NN(\C(S1)=N\C1=NC(=CC(C2=CC=CC=C2)=C1C#N)C1=CC=CC=C1)C1=CC=C(C)C=C1 | 4.54 | 4.85 |
| CCOCCCN(C)C1CCN(CC1)C(=O)C1=C(NC(=O)COC2=CC=C(F)C=C2)C2=CC=CC=C2O1 | 6.79 | 6.57 |
| OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O | 3.02 | 3.54 |
| C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC(F)=CC(F)=C1 | 4.34 | 4.24 |
| C[C@H](CC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C)(C)C | 6.43 | 6.52 |
| C[C@@H]1CN(CC2(CC2)C2=CC=NC=C2)CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(O)C(F)(F)F | 6.36 | 5.61 |
| COC1=NC=CN=C1CC1=C(CCN(C)C)CC2=CC(Cl)=CC=C12 | 6.64 | 6.38 |
| COC1=CC=CC(C(O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 6 | 6.66 |
| CCCOC1=C(Br)C(C)=C(S1)C(=O)N1CCC(CC1)C1=CC=CC(CN)=C1 | 6 | 5.62 |
| CC(C)CS(=O)(=O)N(C)CCCCN1CCN(CC1)C1=CC=CC(NC(C)=O)=C1 | 5.66 | 5.72 |
| CN1C[C@@H]([C@H](C1)C1=CC=C(\C=C\C(=O)NC2=CC=CC=C2N)C=C1)C(=O)NC1=CC=C(Cl)C=C1 | 5 | 5.3 |
| CC1=NNC(=O)C=C1C1=CC=C(OC2CCN(CC2)C2CCC2)C=C1 | 5.16 | 5.1 |
| COC1=CC=C(CCN2[C@@H](CN(NS(C)(=O)=O)C2=O)C2=CC=C(C=C2)C2CC2)C=C1 | 5.08 | 4.97 |
| C[C@@H](NCC1=CC(=C(F)C=C1F)[C@]1(C)CCSC(N)=N1)C(F)(F)F | 4.86 | 5.16 |
| CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@@H](O)[C@@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1 | 5.07 | 5.14 |
| CC1=CC(=O)OC2=CC(OCCCCN3CCC(CC3)C3=NOC4=CC(F)=CC=C34)=CC=C12 | 6.8 | 6.35 |
| C[C@H](C1=C(CCN(C)C)CC2=CC(C)=CC=C12)C1=CN=CC=N1 | 6.44 | 5.99 |
| FC1=CC=C(CN2C(=NC3=CC=CC=C23)[C@H]2CNCCO2)C=C1 | 5.47 | 6.05 |
| O=C(CC(NC(=O)C1=CC=CC=C1)C1=CC=CC=C1)N1CCN(CC2=CC=C(C=C2)C#N)CC1 | 6.74 | 5.79 |
| C[C@@H]1CC2=C(NC3=CC=CC=C23)[C@H](N1CC(F)(F)F)C1=NC=CC(OCCNCCCF)=C1F | 4.64 | 5.65 |
| COC1=CC(=CC=C1NC1=NN2C(=CC=C2C2=CC=CC=C2N(C)S(C)(=O)=O)C=N1)N1CCN(C[C@H](C)O)CC1 | 5.04 | 5.16 |
| CC1OC2(CCN(CCC3=CC=CC=C3F)CC2)CN(C1=O)C1=CC=CC=C1 | 5.92 | 5.65 |
| CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C1=CC=C(Br)C=C1 | 6.68 | 6.64 |
| CC(C)C1=CC(CN2CC3=CC=CC=C3S2(=O)=O)=NN1C1=CC=C(F)C=C1 | 4.83 | 5.44 |
| CC1=NC2=C(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCC3=CC4=C(OCCO4)C=N3)C=CC=C2C=C1 | 5.7 | 4.89 |
| CC(OC1=CC=C(C=C1C(=O)N1CCN(CC1)C1=NC=C(C=C1F)C(F)(F)F)S(C)(=O)=O)C(F)(F)F | 4.7 | 4.82 |
| COC1=CC(=CC=C1NC1=NC=C(Cl)C(=N1)C1=CN=C2C=CC=CN12)N1CC2CN(CCO)CC(C1)O2 | 5.82 | 5.21 |
| O=C1C=C(C2=CC3=CC=CC=C3N2)C(=O)N1C1=CC2=CC=CC=C2N1 | 6 | 5.4 |
| FC1=CC(=CC=C1Cl)C(OC1=CC=CC=C1)C1CNC1 | 5.81 | 5.89 |
| CCN([C@H]1CCCNC1)C1=C2C=C(SC2=C(C=N1)C(N)=O)C1=CC=CC=C1 | 5.62 | 5.63 |
| COC1=CC=C(C=C1)N(CC(O)CN1CCCCC1)S(=O)(=O)C1=CC=C(C)C=C1 | 6.68 | 6.71 |
| FC(F)C(F)(F)OC1=CC=CC=C1CN1CCC2(CC1)CCN(CC2)C(=O)C1=CC=NC=C1 | 5.29 | 5.6 |
| CN(C\C=C\C1=CC=C(C(F)=C1)C(F)(F)F)CC1=CC=C2CCCOC2=C1 | 6.7 | 5.52 |
| OCCOC1=NC2=C(CCC34CCC(CC3)(CO4)NCC3=CC=C4OCC(=O)NC4=N3)C(F)=CN=C2C=C1 | 5.54 | 5.4 |
| CN1C(SCCCN2CC3CCN(C3C2)C2=CC=C(C=C2)C(F)(F)F)=NN=C1C1=CN=CN=C1 | 6.8 | 6.63 |
| CN(C\C=C\C1=CC=C(C)C=C1)CC1=CC=C2CCCOC2=C1 | 5.42 | 5.39 |
| COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O | 4.65 | 6.21 |
| CC1(C)CC2=C(CN3CCC4(CC3)CCN(CC4)C(=O)C3=CC=C(N)C=N3)C=CC=C2O1 | 4.78 | 4.65 |
| C[C@H](C1=C(CCN(C)C)OC2=CC=CC=C12)C1=CC=CC=N1 | 5.92 | 5.95 |
| CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)N1CCN(CCCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1 | 6.6 | 6.24 |
| CC1=C(SC=C1)C(=O)C1CCCN(CC2=C(C=CC(C)=C2)N2C=CC=N2)C1 | 6.68 | 6.69 |
| CC1=CC=C(OCC(=O)N2CCN(CC3=CC=C(C=C3)[N+]([O-])=O)CC2)C=C1 | 6.75 | 6.55 |
| CC1=NC2=CC=CC=C2N1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)C(C)(C)C1=NNN=N1)C1=CC=CC=C1 | 4.74 | 4.98 |
| CN1CC[C@]23[C@H]4OC5=C2C(C[C@H]1[C@@H]3C=C[C@@H]4OC(C)=O)=CC=C5OC(C)=O | 3.37 | 5.24 |
| O=C(N1CCC2(CCN(CC3=CC=CC(OC4=CC=CC=C4)=C3)CC2)CC1)C1=CC=NC=N1 | 5.71 | 6.4 |
| CC1=C(CCN2CC3=CC=C(\C=C\C(=O)NO)C=C3C2)C2=CC=CC=C2N1 | 5.32 | 5.18 |
| COC(=O)C1(CNC(=O)C2=CC(Cl)=CC(Cl)=C2)CCN(CC2=CC3=CC=CC=C3OC2(C)C)CC1 | 4.86 | 6.48 |
| COC1=CC(F)=CC=C1C1=CN=CC(CNC(=O)C2CCC2)=C1 | 4.73 | 4.88 |
| CN1C(SCCCN2CC3CCN(C3C2)C2=CC=CC=C2C(F)(F)F)=NN=C1C1=CC=NC=C1 | 5.8 | 6.28 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC(=O)NC(C3=CC=CC=C3)C3=CC=CC=N3)CC2)=C1 | 5.64 | 5.65 |
| N=C1N(CCN2CCOCC2)C2=C(C=C1C(=O)NC1CCCC1)C(=O)N1C=CC=CC1=N2 | 7.21 | 6.76 |
| N=C1N(CC2CCCO2)C2=C(C=C1C(=O)NCC1=CC=CO1)C(=O)N1C=CC=CC1=N2 | 6.73 | 6.86 |
| CC1=CC=C(CN2CCC(CC2)C2=NC3=CC=C(Cl)C=C3N2)C=C1 | 7.05 | 6.61 |
| CC1=CC=C(C=C1)S(=O)(=O)N\N=C\C1=CN(CC(=O)NC2=CC=C(F)C=C2F)C2=CC=CC=C12 | 4.37 | 4.92 |
| CCOC1=CC=C(CCN2[C@H](CN(NS(C)(=O)=O)C2=O)C2=CC=C(OC)C=C2)C=C1 | 4.91 | 4.76 |
| CCCCC1=C(C(=O)C2=CC(I)=C(OCCNC(=O)CC)C(I)=C2)C2=CC=CC=C2O1 | 5.08 | 5.39 |
| C[C@@H]1CN(CCN1C1=NC=C(OCC2=CC=C(C=C2C#N)C#N)C=N1)C1=NN=C(O1)C(F)(F)F | 5.44 | 5.03 |
| CN1C(C)=C(C)C2=CC(NC3=NC(=CC=N3)N3C=C(CN4CC(O)C4)C(C)=N3)=CC=C12 | 4.9 | 5.34 |
| C[C@@H]1NCCC[C@@H]1NC1=C2C=C(SC2=C(C=N1)C(N)=O)C1=CC=CC=C1 | 5.23 | 5.31 |
| COC1=NC=CN=C1[C@H](C)C1=C(CCN(C)C)CC2=CC(F)=CC=C12 | 5.75 | 5.4 |
| C[C@@H](OC1=CC=C(C=C1C(=O)N1CCN(CC1)C1=CC=C(C=N1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F | 4.7 | 5.13 |
| CC1=NC2=CC=CC=C2N1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)C1(CCC1)C(O)=O)C1=CC=CC(F)=C1 | 4.35 | 4.46 |
| FC1=CC=CC=C1NC(=O)CCN1CCN(C\C=C\C2=CC=CC=C2)CC1 | 6.64 | 6.75 |
| CC1=CC=C(CN2CCC(CNC(=O)C3=CC(Cl)=CC(Cl)=C3)CC2)C=C1 | 6.87 | 6.93 |
| CCCCNC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(CC2=CN=CC=C2)C1=N | 6.64 | 6.89 |
| C[C@@H]1NC2=CC(=CC=C2C(N)=O)N2C3=C(C(C)=C2CCCN2CCCC[C@H]12)C(=O)CC(C)(C)C3 | 5.82 | 6.31 |
| CC1=NSC(=N1)N1CCC2(CCN(C[C@H](O)C3=CC=C4C(=O)OCC4=C3C)CC2)C1=O | 5.05 | 4.95 |
| OCCOC[C@H](OC1=C2C=NN(C2=NC=N1)C1=NC=CC=C1Cl)C(=O)NC1=CC=C(Cl)C=N1 | 4.3 | 4.44 |
| C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(C=C1)C#N | 4.23 | 4.28 |
| CC1=NSC(=N1)C1=NN=C2[C@@H](CCO)N(CCN12)C(=O)C1=CC=C(F)C=C1 | 4.3 | 4.35 |
| COC1=CC=C(CN2C(=N)C(=CC3=C2N=C2C=CC=CN2C3=O)C(=O)NCC2CCCO2)C=C1 | 6.75 | 6.83 |
| COC1=CC=C(CN(CC(=O)N2CCC3(CNC3)CC2)C2=CC=C(C=C2)C#N)C=C1F | 4.7 | 5.87 |
| CN(C)S(=O)(=O)C1=CC(C(=O)N2CCN(CC2)C2=CC=C(C=C2)[N+]([O-])=O)=C(C=C1)N1CCCC1 | 6.72 | 6.11 |
| COC1=NC=C(C=N1)C1=CC=CC(C)=C1CCNC(=O)C1=CC=C(OCCC(F)(F)F)N=C1 | 5.2 | 5.14 |
| CC(OC1=CC=CC=C1CC1CC1)C1=NCCN1 | 5.05 | 5.52 |
| CCC(CC)C1=CN(C2=CC=C(Cl)C=C12)C1=CC=C(F)C=C1 | 5.83 | 6.07 |
| CCN(CC)CC1=CC=C2C[C@H](CCC2=C1)N1CCN(CCC2=CC=C(F)C=C2)CC1=O | 5.09 | 5.61 |
| COC1=NC=C(C=N1)C1=CC=CC=C1C(F)(F)CNC(=O)C1=CC=C(COCC(F)(F)F)N=C1 | 4.7 | 4.81 |
| CN1CCN(CC1)C(=O)C(\NC(=O)C1=CC=CC=C1)=C\C1=CC=C(C=C1)[N+]([O-])=O | 6.98 | 6.76 |
| C[C@H]1CN(CC2(CC2)C2=CC=C(C=C2)C(N)=O)CCN1S(=O)(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F | 5.19 | 5.07 |
| F[C@H]1CNCC[C@@H]1CNC1=NC2=C(C=NN2C=C1)C(=O)NC1=CNC2=NC=C(C=C12)C1=CC=CC=C1F | 5.3 | 5.6 |
| CC1=NC(=NC(OCCCN2CCCCC2)=C1Cl)C1=CC=C(C=C1)C(F)(F)F | 5.58 | 5.88 |
| CN(C)CCN1C2=CC=CC=C2C(=N[C@H](NC(=O)CCC2=CC=C(Cl)C=C2Cl)C1=O)C1=CC=CC=C1 | 7 | 5.77 |
| COC1=CC=CC=C1CNC[C@H]1C[C@@H]1C1=CC(F)=CC=C1OC | 5.85 | 5.76 |
| CN1C(CCN2CCCCC2)=NC2=CC(NC(=O)COC3=CC=C(Cl)C=C3)=CC=C12 | 6.93 | 6.52 |
| NC1=CC=C(C=C1NC(=O)C1=CC=C(N=C1)N1CCC2(CCNC2=O)CC1)C1=CC=CS1 | 4.74 | 4.98 |
| CC(C)(C)C1=C(C2CCCN(CC3=CC=C(\C=C\C(=O)NO)C=C3F)C2)C2=CC=CC=C2N1 | 4.52 | 4.82 |
| CC1=C(C)C2=CC=C(OCCCCN3CCC(CC3)C3=NOC4=CC(F)=CC=C34)C=C2OC1=O | 6.71 | 6.46 |
| OCCN1CCN(CC(=O)NC2=C(C=C(Cl)C=C2)C(=O)C2=CC=CC=C2)CC1 | 6.62 | 6.76 |
| CC(C)OC1=CC=C(NC(=O)C2=CC(=NC=N2)N(C)CC2=CC=C(F)C=C2)C=C1 | 5.39 | 5.3 |
| CC1=CC(C)=NC(NC2=CC(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)=CN=C2C(N)=O)=C1 | 4.54 | 4.82 |
| CN1C[C@H](C2=CC=C3SC=CC3=C2)C2=CC=C(C=C2C1)N1CCOCC1 | 6 | 6.09 |
| COCCCN1CCC(CC1)NC(=O)C1=CC(Cl)=C(N)C2=C1OCC2 | 5.39 | 6.46 |
| CC1=CC=C(OCCCC2=CC(N)=CC(CCCOC3=CC=C(C)C=C3)=N2)C=C1 | 6.84 | 6.39 |
| CN(C\C=C\C1=CC=C(C=C1)C(F)(F)F)CC1=CC=C2OCCC2=C1 | 5.66 | 5.89 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3)C(F)(F)F)C2)=NN=C1C1CCN(CC1)C(N)=O | 5.48 | 5.55 |
| CC1=NC2=CC=CC=C2N1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)C(C)(C)CO)C1=CC=CC=C1 | 5.22 | 5.34 |
| O[C@H](CNC(=O)C1=CNC(=O)C2=CC=CC=C12)CN1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1 | 5.1 | 6.15 |
| CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 4.78 | 5.57 |
| COC(=O)C1(CNC(=O)C2=CC(OC)=CC(OC)=C2)CCN(CC2=CC=CC(OC)=C2)CC1 | 6.51 | 5.57 |
| C(CN(C1=CC=CC=C1)C1=CC=CC=C1)NCCC1=CC=CC=C1 | 7.21 | 6.46 |
| OCCOC[C@H](OC1=C2C=NN(C2=NC=N1)C1=NC=CC=C1Cl)C(=O)NC1=CC=C(C=N1)C#N | 4.3 | 4.27 |
| CCCCNCC[C@@H](O)C1=CC2=C(C=C(Cl)C=C2Cl)C2=C1C=CC(=C2)C(F)(F)F | 7.14 | 7.18 |
| CCCCNC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(CC2=CC=CC=C2)C1=N | 6.62 | 6.87 |
| COC1=C(C=C(CN2CCN(CCCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2)C=C1C(C)(C)C)C(C)(C)C | 7 | 6.51 |
| NC[C@H]1C[C@@H]1C1=CC(Cl)=CC=C1OCC(F)=C | 5.4 | 5.81 |
| COC1=CN=C2C=CC(=O)N(CCN3CCC(CC3)C3=NC4=CC=C(C=C4N3)C#N)C2=C1 | 5.35 | 5.54 |
| CN1C(SCCCN2CC3CCN(C3C2)C2=CC=CC=C2C(F)(F)F)=NN=C1C1=CN=CC=N1 | 5.85 | 6.04 |
| COC(=O)C1(CNC(=O)C2=CC(Cl)=CC(Cl)=C2)CCN(CC2=CC=CC(OC)=C2)CC1 | 6.44 | 6.73 |
| CC(C)(C)C1=CC(=CC(CN2CCN(CCCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2)=C1)C(C)(C)C | 7 | 6.56 |
| COC1=C(NC2=CC=C(N=C2C)S(C)(=O)=O)N=CN=C1OC1CCN(CC1)C(=O)OC(C)C | 4.89 | 5.24 |
| ONC(=O)C=CC1=CC=C(CN2CCC[C@@H](C2)C2=C(NC3=CC=CC=C23)C2=CC=CC=C2)C=C1 | 4.55 | 4.74 |
| CCOC(=O)C1=NN(\C(S1)=N\C1=NC(=CC(C2=CC=CC=C2)=C1C#N)C1=CC=CC=C1)C1=CC=C(Cl)C=C1 | 5.08 | 4.93 |
| FC1=CC=C(CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(CC3=CN=CC=C3)C2=N)C=C1 | 6.61 | 6.77 |
| COC1=C(OC2CCN(CC3=CC=CC=C3)CC2)C=C(C=C1)C(=O)NC1CC1 | 6.69 | 6.79 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC2)NC(=O)NC(C2=NC=CN2)C2=CC=CC=C2)=C1 | 4.9 | 5.2 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3F)C(F)(F)F)C2)=NN=C1C1=CC=CN=C1 | 6.03 | 6.02 |
| NC(=O)C1=C2NC(=CC2=C(N[C@H]2CCCNC2)C=C1)C1=CC=CC=C1 | 4.94 | 5.1 |
| CC1CCN(CCCOC2=NN(C(=O)C=C2)C2=CC=C(F)C(F)=C2)CC1 | 5.57 | 5.7 |
| CS(=O)CC1=CC=C(C(=O)NC2=NC=CN=C2C(=O)NCC2CCC2)C2=CC=CC=C12 | 4.77 | 5.54 |
| FC1=CC=C(C=C1)N(CCNCCC1=CC=CC=C1)C1=CC=C(F)C=C1 | 7.38 | 6.85 |
| ClC1=CC=C(CNC2=CC(=O)CC(C2)C2=CC=CO2)C=C1 | 7.02 | 6.08 |
| CCNC(=O)N1CCC2(C1)CCN(CC2)C1=CC=C(C=N1)C(=O)NC1=CC(=CC=C1N)C1=CC=CS1 | 5.3 | 4.96 |
| COC1=CC=C(CCN2C(=N)C(=CC3=C2N=C2C=CC=CN2C3=O)C(=O)NC2CCCCC2)C=C1 | 6.72 | 6.86 |
| FC1=CC=C2C(ON=C2C2CCN(CCN3C=CC4=CC=CN=C4C3=O)CC2)=C1 | 6.52 | 6.07 |
| C(N1CCN(CC2=CC=CC=C2)CC1)C1=NN=C(O1)C1=CC=CC=C1 | 4.56 | 5.47 |
| C(OC1=CC=CC=C1)C#CC1=CC(=CS1)C1=NNC2=C1CC1=CC(CN3C=NC=N3)=CC=C21 | 5.77 | 5.59 |
| CC1=CN2C(=O)C3=CC(C(=O)NC4CCCC4)=C(NCC4CCCO4)N=C3N=C2C=C1 | 6.72 | 6.66 |
| CC(N1C[C@H](N)[C@@H](C1)C(=O)N1CCC[C@H]1C#N)C1=CC=C(C=C1)C#N | 5 | 4.72 |
| OCC(O)CN1CCC(COC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1 | 4.09 | 4.92 |
| CC(C)N1CCC[C@H](CN2C(C)=NC3=NC=C(OC4=CC=C(F)C5=CC=CN=C45)N=C3C2=O)C1 | 4.48 | 5.23 |
| CN(C[C@@H](O)CN1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1)C(=O)C1=CNC(=O)C2=CC=CC=C12 | 5.7 | 5.64 |
| COC1=C(OC)C=C(CCNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(CC3CCCO3)C2=N)C=C1 | 6.97 | 6.83 |
| NC1=CC=NC(=C1)N1CCC(CC1)N1C(=O)N(C2=CC=CN=C12)C1=CC=CC=C1 | 7.27 | 5.44 |
| CC1=CC=C(CN2CCC(CC2)C2=CC(=NN2)C2=CC=CS2)C=C1 | 6.78 | 6.47 |
| CC1OC2(CCN(CCC3=CC=CC=C3)CC2)CN(C1=O)C1=NC(=CC=C1)C(F)(F)F | 6.1 | 6.14 |
| OCCOC[C@H](OC1=C2C=NN(C2=NC=N1)C1=CC=CC=C1Cl)C(=O)NC1=CC=C(F)C=N1 | 4.4 | 4.54 |
| COC1=CC(F)=CC=C1C1=CN=CC(CNC2CCCC2)=C1 | 5.72 | 5.5 |
| NC(=O)C1=C2SC(=CC2=C(SC2CCCNC2)N=C1)C1=CC=CC=C1 | 5.31 | 5.48 |
| FC1=CC=C(C=C1)N1CCN(CCCN2C3=CC=CC4=CC=CC(=C34)S2(=O)=O)CC1 | 6.7 | 5.72 |
| CCOC(=O)C1=C(C)C2=C(NCC3=CC=C(Cl)C=C3)N=C(C)N=C2S1 | 6.94 | 5.47 |
| COCCOC1=CC=C(C=C1)[C@H]1CN(NS(C)(=O)=O)C(=O)N1CCC1=CC=C(OC)C=C1 | 4.48 | 4.65 |
| CC(C)(CC(O)(CC1=CC2=CC(=NC=C2N1)N1CCOCC1)C(F)(F)F)C1=CC=CC=C1S(C)(=O)=O | 4.7 | 5.31 |
| CC(C)(C)C1=CC=C(C=C1)[C@@H](O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.8 | 6.58 |
| CC(=O)NC1=CC=CC(=C1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1 | 5.42 | 5.41 |
| NCC(=O)N1CCN2C(C1)=NC(=C2NC1=CC=C2OCOC2=C1)C1=CC=CC=C1 | 4.72 | 5.06 |
| CCOC1=CC(N)=C(Cl)C=C1C(=O)NC[C@H]1CN(CC2=CC=C(F)C=C2)CCO1 | 5.32 | 6.06 |
| CCOC(=O)N1CCC2=C(C1)SC(NC(=O)CN1CCN(C)CC1)=C2C(=O)NC1=CC=CC=C1 | 6.77 | 6.75 |
| C1NCC(CC=C1)C1=CC2=CC=CC=C2O1 | 4.72 | 5.03 |
| N[C@H]1CN(C[C@H]1C(=O)N1CCCC1)C(=O)C1=NC2=CC=CC=C2N=C1 | 3.52 | 4.68 |
| CC(C)OC(=O)N1CCC(C)(CN2CCC3(CN(C4=NC=CC=C34)S(C)(=O)=O)CC2)CC1 | 5.56 | 5.45 |
| C(NC1=NC(=NC2=CC=CC(C3=CC=CC=C3)=C12)C1=CC=CN=C1)C1=CC=CC=N1 | 4.7 | 5.9 |
| NC1=NC2(CO1)C1=CC(=CC=C1OCC21CC1)C1=CN=C2NC=CC2=C1 | 5.04 | 5.37 |
| CCC1=CC=C2C(CN3CCN(CC4=CC=CC=C4)CC3)=CC(=O)OC2=C1 | 6.74 | 6.76 |
| FC(F)OC1=CC=C(C=C1)N=C1SC(CC(=O)NC2=C(F)C=C(F)C=C2)C(=O)N1CCN1CCOCC1 | 6.61 | 6.33 |
| CC#CC1=CN=CC(=C1)C1=CC2=C(OCC3(CC3)C22COC(N)=N2)C=C1F | 5.37 | 5.42 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3)C(F)(F)F)C2)=NN=C1C1=CC=C(C)N=C1C | 6.03 | 5.62 |
| CN1CCC(CC(=O)NC2=CC(=NC(=N2)C2=CC=C(C)O2)N2N=C(C)C=C2C)CC1 | 5.38 | 5.97 |
| CC(C)(N)C(=O)N1CCN2C(C1)=NC(=C2NC1=CC=C(Cl)C(F)=C1)C1=CC=C(F)C=C1 | 5.25 | 5.41 |
| COCCCS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(CCN2CCC[C@H]2C)C=C1 | 4.96 | 5.43 |
| COC1=CN=C2C=CC(=O)N(CCN3CCC(CC3)C3C(=O)NC4=CC=C(Cl)C=C34)C2=C1 | 5.32 | 5.61 |
| CC1=C(COC2=CC(CN(CC(O)=O)C(=O)OC3=CC=C(C)C=C3)=CC=C2)N=C(S1)C1=CC=C(Cl)C=C1 | 5 | 4.86 |
| CCOC1=CC=C(CN2CCC(CC2)N2N=CC=C2NC(=O)C2=CC=CC=C2OC)C=C1 | 6.93 | 6.68 |
| C1CC2(CCN1)OC1=CC=CC=C1C(=C2)C1=CC=CC=C1 | 6.17 | 6.19 |
| CCOC(=O)C1(CCOC2=CC=CC=C2)CCN(CC2=CC(CO)=C(OCC)C=C2)CC1 | 6.67 | 6.78 |
| COC1=CC(F)=CC=C1C1=CN=CC(CNC(C)C)=C1 | 5.18 | 5.2 |
| CC(CNC(=O)C1=CC=C(C=C1)C#N)NC(=O)C1=CC=C(C=C1)C#N | 6.66 | 4.94 |
| CC(OC1=CC=C(C=C1C(=O)N1CCN(CC1)C1=CC=C(C=N1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F | 4.7 | 5.13 |
| CCCCCCCN(CC)CCCCC1=CC=C(C=C1)[N+]([O-])=O | 8.82 | 7.89 |
| C[C@@H]1CN(CCN1C1=NC=C(OCC2=CC=C(C=C2F)N2C=NN=N2)C=N1)C1=NN=C(O1)C(F)(F)F | 5.24 | 4.98 |
| C[C@@H](O)C1=CN(C2=CC=C(Cl)C=C12)C1=CC=C(F)C=C1 | 5.34 | 5.76 |
| NC(=O)C1CCN(CC2=CC=C(OC3=NC4=NC=CC=C4S3)C=C2)CC1 | 5.05 | 5.39 |
| COCCN1C(=N)C(=CC2=C1N=C1C=CC=CN1C2=O)C(=O)NCC1=CC=CO1 | 6.87 | 6.22 |
| CN1CCN(CC1)C1=CC=C(C=C1)C1=NC2=NC=C(Br)C(N3CCN(CC4=NOC(C)=C4)CC3)=C2N1 | 5.52 | 5.24 |
| OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 | 5.24 | 6.37 |
| CCC1=NSC(=N1)C1=NN=C2[C@@H](C)N(CCN12)C(=O)C1=CC=C(F)C=C1 | 4.5 | 4.27 |
| COC1=C(C=C(C=C1C(C)(C)C)C(=O)NCC1CCN(CCCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C1)C(C)(C)C | 7 | 6.24 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC(=O)NC(C3=CC=NC=C3)C3=CC=C(Cl)C=C3)CC2)=C1 | 5.77 | 5.68 |
| O=C(N1CCC2(CCN(CC3=CC=CC=C3OC3=CC=CC=C3)CC2)CC1)C1=CC=NC=N1 | 6.64 | 6.24 |
| CN(C\C=C\C1=CC=C(C=C1)C(F)(F)F)CC1=C2OC=CC2=CC=C1 | 5.43 | 5.57 |
| OC1CN(C[C@H](OC2=C3C=NN(C3=NC=N2)C2=CC=CC=C2Cl)C(=O)NC2=CC=C(Cl)C=N2)C1 | 5 | 4.73 |
| COC(=O)C1(CNC(=O)C2=CC(OC)=CC(OC)=C2)CCN(CC2=CC=CC=C2OC)CC1 | 5.72 | 5.65 |
| CC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(=O)N1CCOCC1 | 6.84 | 5.37 |
| COC1=NC2=C(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCC3=CC4=C(OCCO4)C=N3)C=CN=C2C=C1 | 4.62 | 4.72 |
| CS(=O)(=O)N1CCN(CC2=CC=C3C[C@H](CCC3=C2)N2CCN(CCC3=CC=C(F)C=C3)CC2=O)CC1 | 4.89 | 5.3 |
| O[C@H](CNC(=O)C1=C2C=CC=CC2=NN1)CN1CCC(CC1)OC1=CC=C(Cl)C(Cl)=C1 | 6.6 | 5.44 |
| CN(C1CCS(=O)(=O)C1)C(=O)CSC1=NC2=CC=C(Br)C=C2C(=O)N1CC1=CC=CO1 | 6.69 | 6.49 |
| CC1=C2CCCN3CCC[C@@H]3CNC3=CC(=CC=C3C(N)=O)N2C2=C1C(=O)CC(C)(C)C2 | 5.58 | 5.38 |
| CN1C(SCCCN2CC[C@]3(C[C@@H]3C3=CC=C(C=C3)C(F)(F)F)C2)=NN=C1C1=CC(C)=NO1 | 6.69 | 6.42 |
| O[C@@]1(CC23CCC(CC2)(CO3)NCC2=C(Cl)C=C3OCCOC3=C2Cl)CN2C3=C1C(F)=CN=C3C=CC2=O | 4.52 | 4.83 |
| CCOCCN1N=C(C)C2=NC(NC3CCNCC3)=NC(NC3=CC(C)=CC=N3)=C12 | 5.55 | 5.32 |
| FC1=CC=C(CCN2CCN([C@@H]3CCC4=CC(CN5CCOCC5)=CC=C4C3)C(=O)C2)C=C1 | 4.96 | 5.07 |
| NC(=O)C1=CC(Cl)=C2C(Cl)=C(C3CC3)N(C3CCCNC3)C2=N1 | 5.54 | 5.73 |
| CN(CC1=NC(=NO1)C1=CC=CC=C1)CC1=NC(=O)C2=CC=CC=C2N1 | 4.58 | 5.11 |
| COC1=C(CN2CCN(CC(=O)NC3=CC=CC=C3C(=O)NC3CC3)CC2)C=C(F)C=C1 | 6.9 | 7.81 |
| CC1=NC2=CC=CC=C2N1C1CC2CCC(C1)N2CCC1(CCN(CC1)C(=O)C1=CC=CC(=C1)C(N)=O)C1=CC=CC=C1 | 4.6 | 5.24 |
| CCOC(=O)C1(CCC2=CC=CC=C2)CCN(CC2=CC=C(C=C2)C(=O)OC)CC1 | 6.79 | 6.81 |
| COC1=CN=C(C=N1)C1=CC=CC=C1CCNC(=O)C1=CC=C(OCCC(F)(F)F)N=C1 | 4.7 | 4.98 |
| O=C1C(CCN2CCC(CC2)C2=CC=CC=C2)CCC2=CC(OCC3=CC=CC=C3)=CC=C12 | 6.77 | 6.78 |
| CC(C)CC1=CC(=NN1C1=CC=CC=C1)C(=O)NCC1(CCN(CC2=CC3=CC=CC=C3OC2(C)C)CC1)C#N | 5.33 | 5.54 |
| CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)N1CCC(CCN2C3CCC2CC(C3)N2C(C)=NC3=CC=CC=C23)(CC1)C1=CC=CC=C1 | 5.7 | 5.3 |
| CN1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1 | 5.85 | 6.97 |
| C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(Cl)C(F)=C1 | 4.16 | 4.25 |
| ClC1=CC=C(C=C1Cl)N1N=C(OCCCN2CCCCC2)C=CC1=O | 5.2 | 5.85 |
| CCN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(CC1=CC=C(F)C(=C1)C(F)(F)F)C(=O)C1=CN(C)C=N1 | 5.81 | 5.49 |
| CN1C(SCCCN2CC3CCN(C3C2)C2=CC=C(C=C2)C(F)(F)F)=NN=C1C1=CN(C)C(=O)C=C1 | 6.07 | 6.19 |
| OC(COC1=CC=C(C=C1)C#N)CN1CCN(CC1)C1=C(Cl)C=C(C=N1)C(F)(F)F | 6.64 | 6.62 |
| O=C(N[C@@H](CC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C#N)[C@@H]1CCCCN1 | 5.85 | 5.28 |
| COCCOCC#CC1=CC(=CS1)C1=NNC2=C1C(=O)C1=CC(CN3CCN(C)CC3)=CC=C21 | 5.28 | 5.3 |
| CC1CCN(CCCOC2=NN(C(=O)C=C2)C2=CC=C(F)C(Cl)=C2)CC1 | 5.67 | 5.77 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC2)NC(=O)NCC2=NC3=CC=CC=C3N2)=C1 | 4.83 | 5.13 |
| COC1=CC=CC=C1OC1=CC=CC=C1CN1CCC2(CC1)CCN(CC2)C(=O)C1=CC=NC=C1 | 7.34 | 6.39 |
| CN(C)CCNC(=O)C(\NC(=O)C1=CC=CC=C1)=C\C1=CC=C(O1)C1=CC=C(Cl)C=C1 | 6.66 | 6.69 |
| O[C@H](COC1=CC=CC2=C1NC(=O)CC2)CN1CCC2(CC3=CC(Cl)=CC=C3O2)CC1 | 6.3 | 6.51 |
| C[C@]1(CCSC(N)=N1)C1=CC(CNC2(CC2)C(F)F)=C(F)C=C1F | 4.86 | 5 |
| CC1=CC=C(CN2C(=NC3=CC=CC=C23)[C@H]2CNCCO2)C=C1 | 5.64 | 6.11 |
| COC1=CC=C(NC(=O)NCCCN2CCC(CC3=CC=CC=C3)CC2)C=C1 | 6.66 | 6.56 |
| CC(=O)N1CCC(CC1)N1N=CC(NC2=NC=C(Cl)C(=N2)C2=CN=C3C=CC=CN23)=C1C | 4.68 | 4.94 |
| CN(C)C(=O)C1=CC=C(C=C1)C1=CC2(CCNCC2)OC2=CC=CC=C12 | 4.64 | 5 |
| COC1=C(OC)C=C(CCN(C)CCC[C@@](C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 | 6.85 | 6.81 |
| FC(F)(F)C1=CC=C(C=C1)N1C=CC(CN2CCC(CC2)NC(=O)NC(CN2CCOCC2)C2=CC=CC=C2)=C1 | 5.16 | 5.43 |
| CCN(CCCC(=O)C1=CC=C(F)C=C1)CCC1=CC=CC=C1 | 6.81 | 6.72 |
| CN1C=C(C=N1)C1=C(C)N=C(NC2=CC(N[C@@H]3CCCC[C@@H]3N)=CN=C2C(N)=O)C=C1C | 6 | 5.43 |
| CC(C)N1C(C)=NC=C1C1=CC=NC(NC2=CC=C(C(N)=O)C(F)=C2)=N1 | 5 | 4.77 |
| COC1=CC=C(CCN(C)CCC[C@](C#N)(C(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC | 5.18 | 6.71 |
This report was generated using the hERG predictor, version Beta. You can use the cxcalc command line tool to reproduce the results above.
Example: cxcalc herg-beta molecules.sdf
To read more about our CLI tool, click here. The command line tool is available for download within the JChem Suite.