| compound_id,smiles,dose_mg_per_day,regimen,elimination,logp,mw,canon_smiles,ref_pic50,ref_n,ref_split,pred_xgb,pred_lgbm,pred_dnn_mlp,pred_rf,pred_class_7.5,pred_class_7.0 |
| Alogliptin,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,25.0,once daily,renal,0.394,339.4,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,8.468521082957745,1.0,test,7.7988615,7.936788404226277,8.124105,7.787166656187722,active,potent |
| Saxagliptin,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,5.0,once daily,renal + CYP3A4/5,1.158,315.42,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,,,,7.9636154,7.969538825031506,8.307717,7.279077586603204,active,potent |
| Teneligliptin,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,20.0,once daily (up to 40 mg),renal + hepatic,1.566,426.59,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,9.431798275933003,1.0,train,7.774489,7.899819229695309,7.6619577,7.906122387060569,active,potent |
| Vildagliptin,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,100.0,50 mg twice daily,hydrolysis/renal,1.174,303.41,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,8.0,1.0,train,8.206282,8.38725940940639,8.282805,8.247097558900835,active,potent |
| Anagliptin,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,200.0,100 mg twice daily,renal,0.65,383.46,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,8.450851231752651,2.0,test,8.311012,8.37850682673872,8.41925,8.1458389882348,active,potent |
| Evogliptin,CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,5.0,once daily,hepatic/biliary,1.506,401.43,CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,9.284318117920506,1.0,train,9.006838,8.89603621231197,9.088575,8.85425287127456,active,potent |
| Gemigliptin,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,50.0,once daily,renal,2.374,489.37,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,8.387216143280265,1.0,train,8.076098,7.949663936573655,8.247467,7.582945004851632,active,potent |
| Gosogliptin,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,30.0,once daily,renal,0.197,366.42,O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,7.958607314841775,1.0,train,7.236715,7.175013710391759,6.94266,7.06888277861372,inactive,not_potent |
| Linagliptin,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,5.0,once daily,biliary/faecal,1.147,472.55,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,10.0,1.0,train,8.421046,8.682310693048098,9.181094,8.641943312232831,active,potent |
| Omarigliptin,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,,25 mg once weekly,renal,1.142,398.44,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,8.698970004336019,1.0,train,8.636298,8.560727460410815,8.585608,8.641859950757777,active,potent |
| Sitagliptin,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,100.0,once daily,renal,2.016,407.32,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,8.065501548756432,1.0,train,7.3206244,7.536761260530339,7.6433544,7.705187777620022,active,potent |
| Trelagliptin,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,,100 mg once weekly,renal,0.534,357.39,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,,,,7.9632215,7.993929114338238,8.252599,7.565763515746236,active,potent |
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