Submission Details
Molecule(s):
O=NN(CCCl)C(=O)NC1C(O)CCCC1O
COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O
O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
COc1cccc(Cc2c[nH]c3ncccc23)c1
NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
O=C(CCS)N1CCc2c([nH]c3ccccc23)C1
NC(Cc1c[nH]c2ncccc12)C(=O)O
CC(Cc1ccsc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C
COc1ccc2c3c([nH]c2c1)C(C)=NCC3
MAR-UCB-195bc32d-16
Duplicate of:
JOH-MSK-a63bdd1d-4
CC(=O)NCCc1c[nH]c2ccc(O)cc12
CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
NC(CO)Cc1c[nH]c2ccccc12
MAR-UCB-195bc32d-19
Duplicate of:
JOH-MSK-a63bdd1d-9
CN(C)CCc1c[nH]c2ccc(O)cc12
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
MAR-UCB-195bc32d-21
Duplicate of:
JOH-MSK-35a8745a-1
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
O=C(O)CNC(=O)Cc1c[nH]c2ccccc12
COc1ccc2[nH]cc(CCN(C)C)c2c1
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
Nc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1
N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1
COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2
CC1CC2OC2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
COc1ccc(C(=O)c2ccccc2O)c(O)c1
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
Oc1cccc(-c2ccccc2Cl)c1O
O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O
Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O
C=C(OC1C=CC=C(C(=O)O)C1O)C(=O)O
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1
MAR-UCB-195bc32d-54
Duplicate of:
MAR-TRE-fffca54f-65
CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
Nc1ccc(/N=N/c2ccccc2)c(N)n1
O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
Design Rationale:
Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules.
Other Notes:
Subset of these compounds should be commercially available for purchase.