Submission Details
Molecule(s):
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O
CC1=C(C(=O)Nc2cccnc2)C(c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1
CC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1
CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1
CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1
Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]
CC(=O)Nc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O
Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC
CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O
COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1OC
O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O
CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O
CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)n1
COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1
Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC
COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1
O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC
Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1
COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)n(CC(=O)Nc4cccnc4)n3)C2)cc1Cl
CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O
CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O
CNC(=O)COc1ccccc1C(=O)Nc1cccnc1
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1
CC(C(=O)Nc1cccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
CC1=C(C(=O)Nc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl
CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccnc2)cc1
COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)cc1
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O
O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1
COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)cc1
CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12
CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl
O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O
O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br
O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC
CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O
Cc1ccccc1CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O
O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1
CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1
COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1
O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1
O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1
CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1
CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1
CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1
Design Rationale:
This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren.com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers.
Other Notes:
These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available.