Submission Details
Molecule(s):
JUL-TUD-06b2044f-1
Duplicate of:
JUL-TUD-ba2aea69-1
O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21
O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21
Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C
Cc1c(Cl)c(Cl)cc2c1OCC(C)C2C(=O)Nc1cnc2n1CCC2
O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21
CC1COc2c(F)cc(Cl)cc2C1C(=O)Nc1cnc2c(F)cccn12
CC1COc2cc(Cl)c(Cl)cc2C1C(=O)Nc1cnnn1CC1CC1
CCn1nncc1NC(=O)C1c2cc(Cl)c(Cl)cc2OCC1C
CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N
Cn1ncc(NC(=O)C2COc3cc(Cl)c(Cl)cc32)c1C1CC1
CN1CC(C(=O)Nc2cnn(C)c2C2CC2)Cc2cc(Cl)c(Cl)cc21
CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21
COc1c(Cl)cc(Cl)c2c1C(C(=O)Nc1cnn3ccccc13)CC2
O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1cnc2cccnn12
Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O
Cn1cc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)c(C(C)(C)C)n1
Cc1cc2c(c(C)c1Cl)C(C(=O)Nc1ncnc3cn(C)nc13)CCO2
Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F
O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12
O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1nccn2ncnc12
O=C(Nc1cnc2n1CCCC2)C1Cc2c(F)cc(Cl)c(Cl)c21
O=C(Nc1cnn2c1CCCC2)C1Cc2cc(Cl)c(Cl)cc21
O=C(Nc1cnn2c1CCCC2)C1CCc2cc(Cl)c(Cl)cc21
O=C(Nn1nncc1C1CC1)C1COc2cc(Br)c(Cl)cc21
O=C(Nn1nncc1C1CC1)C1COc2cc(Cl)c(Cl)cc21
CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl
COc1c(F)cc(F)c(F)c1CNC(=O)C1COc2cc(Cl)c(Cl)cc21
CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C
O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1
Cc1ccc(C(=O)N2CCN(Cc3cc(Cl)c(Cl)cc3F)CC2)s1
O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21
O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21
CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1
CCOc1cc(Cl)c(Cl)cc1CNC(=O)CCn1nc(C)cc1C
COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12
O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2cc(Cl)cc(F)c21
O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21
COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1
O=C(Cc1cc(Cl)c(F)cn1)NC1COc2c(F)cc(F)cc21
C#Cc1cccc2cncc(CCNC(=O)C3CCc4cc(Cl)c(Cl)cc43)c12
O=C(NCCOc1cncc2cnccc12)C1COc2cc(Cl)c(Cl)cc21
O=C(NCCOc1cncc2cccnc12)C1CCc2cc(Cl)c(Cl)cc21
CC(C)(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cn[nH]c2)cc1
O=C(Nc1cncc2n[nH]cc12)C1Cc2cc(Cl)c(Cl)cc21
CC1(C)CCN(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21
CC(C)CN1CC(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21
O=C(Nc1cncc2cnccc12)C1CCN(Cc2c(F)cc(Cl)cc2Cl)C1
COC(=O)N1CC(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)C1
O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21
O=C(Nc1cncc2c1OCC2)C1Cc2cc(Cl)c(Cl)cc21
CC1(C(=O)Nc2cncc3cnccc23)CC1c1cc(Cl)cc(Cl)c1
CC1CN(C(=O)Cc2cncc3ccccc23)Cc2ccc(Cl)c(Cl)c21
O=C1CC(CN(Cc2cccc(Cl)c2Cl)C(=O)Cc2cncc3ccccc23)CCN1
CC1CN(C(=O)Nc2cncc3ccccc23)CC1c1ccc(Cl)c(Cl)c1
CCn1cncc1NC(=O)C1c2cc(Cl)cc(Cl)c2OCC1C
CCOc1c(Cl)cc(Cl)cc1CNc1cncc(C2CC2)c1
O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1
O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1
CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21
CCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21
COCCCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21
CCn1ncc2c(NC(=O)C3CCOc4cc(Cl)c(Cl)cc43)nncc21
CN(C(=O)C1CN(C2CCCC2)c2cc(Cl)c(Cl)cc21)c1cncnc1
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O
CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1
O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Nc1cncc2c1CCN2
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1
COc1c(Cl)c(Cl)cc2c1C(C)C(C(=O)NCc1cncc3ccccc13)O2
COc1c(Cl)cc(Cl)cc1CN(CC1COC1)C(=O)Cn1nnc2c1CCCC2
COc1c(Cl)cc(Cl)cc1CN1CCN(CC2CCC(=O)N2)CC1=O
O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
COc1c(Cl)cc(Cl)cc1CN1CCN(C(=O)c2cncc3ccc(F)cc23)CC1
COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1
COc1c(Cl)cc(Cl)cc1CS(=O)(=O)N1CCN(c2c(F)ncc3ccccc23)C1=O
O=C(Nc1cncs1)C1COc2c(F)c(Cl)cc(Cl)c21
COc1cc(Cl)c(Cl)c2c1N(C(=O)Nc1cncc3ccc(C4CC4)cc13)CC2
COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O
O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1cnnnc1
COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC
COc1ncncc1N1CCN(Cc2cc(Cl)cc(Cl)c2OC)C1=O
O=C(Cn1ncc2cccnc21)NCc1cc(F)c(Cl)cc1Cl
Cc1cc(Cl)c(Cl)cc1C(=O)N1CCCC1(C)C(=O)Nc1cncc2ccccc12
Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12
O=C(Cn1cncn1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1cnnn1CC1CC1
O=C(Nc1cncn1CC1CC1)C1COc2ccc(Cl)c(Cl)c21
Cc1nnc2cncc(NC(=O)C3COc4ccc(Cl)c(Cl)c43)n12
O=C1N(CCC2CCc3cc(Cl)c(Cl)cc3C2)CCN1c1cncc2ccccc12
Cn1cc(N(Cc2cccnc2)C(=O)C2CCOc3cc(F)c(Cl)cc32)cn1
N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1
Cn1cnc2c(N3CCN(Cc4cc(Cl)c(Cl)cc4F)C3=O)cncc21
Cn1ncc2c(NC(=O)C3Cc4c(ccc(Cl)c4Cl)O3)cncc21
Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1
O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1
O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1cnn2ccncc12
O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1
O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl
O=C(Cc1cc(F)cc(F)c1F)Nc1cnn(CC2CCOC2)c1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNCC1Cn1ccnn1
O=C(Cc1cncc(-n2ccnc2)c1)N1CCc2cc(Cl)c(Cl)cc21
O=C(NCCn1cnc2ccncc21)C1COc2c(Cl)cc(Cl)cc21
O=C(Nc1cncc2c1CCN2CCO)C1COc2c(Cl)cc(Cl)cc21
O=C(NCc1cncc2c1CCCC2)C1Cc2c(ccc(Cl)c2F)O1
O=C(Nc1ccc(F)nc1)C1CCN(C(=O)CC2CCOc3cc(Cl)c(Cl)cc32)C1
O=C(Nn1cnc2c(F)cc(F)cc21)C1COc2cc(Cl)c(Cl)cc21
O=C1C(c2cc(F)c(F)cc2F)CCCN1c1cncn2cnnc12
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1Cc1c[nH]cn1
O=C1CC(CCc2ccc(Cl)c(Cl)c2)CN1c1cncc2cnccc12
O=C1N(Cc2cc(Cl)ccc2Cl)CCN1c1cnnc2c(F)cccc12
O=C1N(Cc2ccccc2Cl)CCN1c1cncc2ccc(Cl)cc12
O=C1N(Cc2ccc(Cl)cc2Cl)CCN1c1cncc2ccccc12
O=C1NCc2c(NC(=O)N3CCc4c(Cl)ccc(Cl)c43)cncc21
CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1
CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl
CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCOC2=O)C1
O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1
O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1
Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1
O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1
CN(C(=O)Cc1cc(F)c(F)cc1F)C(CCO)c1ccc(F)c(Cl)c1
CC1CN(C(=O)Cc2ccco2)C(C)CN1CCc1cc(F)c(F)cc1F
CC1c2cc(Cl)c(Cl)cc2C(=O)N1CC(=O)NCc1ccoc1
Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2
Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1
O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1
CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F
O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1
CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21
O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1
COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F
COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(F)c(Cl)cc1Cl
COCCOCC1c2c(ncn2C)CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F
COc1c(COCC(=O)NC2CCOC2=O)ccc(Cl)c1Cl
O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1
O=C(c1ccoc1)N1CCN(Cc2cc(Cl)cc(Cl)c2F)CC1
Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl
Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1
Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1
Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1
O=C(Cc1n[nH]c(=O)c2ccc(F)cc12)N(Cc1ccc(Cl)c(Cl)c1)C1CCCC1
O=C1C(N(Cc2ccc(Cl)c(Cl)c2)Cc2ccco2)CCN1Cc1ccccc1
O=C(NCc1cc(Cl)c(Cl)cc1-n1cncn1)C1COc2ncccc2C1
Cc1nc(CCNC(=O)C2(c3ccc(Cl)c(Cl)c3)CC2)co1
O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1
O=C(Cn1cc(C2CC2)nn1)NCc1ccc(Cl)c(Cl)c1
Clc1ccc(CN2CCc3nnc(CN4CCOCC4)n3CC2)cc1Cl
Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1
N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl
O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1
O=C(Cc1cc(C(=O)N2CCOCC2)[nH]n1)NCc1cc(Cl)cc(F)c1Cl
O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F
O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl
O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1
O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21
O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl
O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21
Design Rationale:
In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot.