Submission Details
Molecule(s):
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)C(c1cccnc1)N1CCCC1)C2
Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1
Cc1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)c3cccc(F)c3n1)CC2
O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1
Cc1ccc(C2(O)CCN(C(=O)Cc3c(C)nc(C)[nH]c3=O)CC2)nc1
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc3c(C)cc(C)c(O)c3n1)C2
Cc1nc2c(c(=O)[nH]1)CCN(CC(=O)Nc1ccc(Cl)cn1)CC2
Cc1nc(C)c(CC(=O)NCc2cccn3nccc23)c(=O)[nH]1
Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1
O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1
Cc1nc(C)c(CC(=O)NCCc2csc(-c3ccncc3)n2)c(=O)[nH]1
CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1
Cc1ncc(C(=O)NC2COCC2Cc2ccnc3ccccc23)c(=O)[nH]1
Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1
Cc1nc(C)c(CC(=O)N2CCc3[nH]cnc3C2c2cccnc2)c(=O)[nH]1
CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1
Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1
CCc1nc(C)c(CC(=O)NC(c2cccnc2)c2ccc(C)c(C)c2)c(=O)[nH]1
Cc1ccn2cc(CN3CCc4nc(C)[nH]c(=O)c4CC3)nc2c1
O=c1cc(C2CC2)nc(-c2cccc(CN3CCCCC3c3cccnc3)c2)[nH]1
O=C(NCc1cccn2nccc12)c1cnc(C2CC2)[nH]c1=O
O=c1cc(CN2CC(O)C(Cc3ccncc3)C2)nc2ccc(Cl)cn12
Cc1nc(C)c(CC(=O)NCCNc2ccncc2C)c(=O)[nH]1
CCNC(=O)c1ccnc(NCCc2nc(C)cc(=O)[nH]2)c1
CC1=NC2(CCN(C(=O)CN(C)Cc3ccncc3)CC2)C(=O)N1
CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1
CCN1Cc2nc(OC)c(CNC(=O)c3cnc(C)[nH]c3=O)cc2C1=O
COc1ccccc1Cc1nc(CNC(=O)c2cncc(C)c2)cc(=O)[nH]1
Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1
Cc1sc2nc(CCNc3cc(Cl)c4cc[nH]c4n3)[nH]c(=O)c2c1C
Cc1nc(C)c(CC(=O)NC(c2ccncc2)c2ccccc2C)c(=O)[nH]1
Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1
CCCN(Cc1cccc(-c2nc(CCN)cc(=O)[nH]2)c1)Cc1ccccn1
Cc1sc2nc(CCNc3ccc4cc[nH]c4n3)[nH]c(=O)c2c1C
Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1
Cc1nc2ccccn2c1CC(=O)N1Cc2nc(C)n(C)c(=O)c2C1
CCOc1ncccc1CNC(=O)c1cnc2cccc(C)n2c1=O
Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1
CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1
Cc1nc2c(c(=O)[nH]1)CN(C(=O)CN(C)Cc1ccccn1)C2
Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12
O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O
Cc1ncc(C(=O)NCCNc2ccncc2C)c(=O)[nH]1
Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(-c2cccnc2)n1
Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1
Cc1nc2c(c(=O)n1C)CN(Cc1cc(O)c3cc(F)ccc3n1)C2
Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2
Cc1ncc(CO)c(CNCCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1O
CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1
CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1
COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1
CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1
Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1
CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1
CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc2cc[nH]c2n1
Cc1ncc(CO)c(CN2CCc3nc(C)n(C)c(=O)c3CC2)c1O
Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C
Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1
COc1ccc(N2CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)cn1
CN(Cc1cccnc1Cl)C(=O)CC1(C)C(=O)N=C2C=CC=CN21
O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCN(CCO)CC3)cc2)[nH]1
CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2
CCC(c1cccnc1)N(C)C(=O)NCCc1nc(C)cc(=O)[nH]1
Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1
Cc1ccc2nc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c(F)n2c1
O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1
COc1cc(C(=O)NCCc2nc(C)cc(=O)[nH]2)ccn1
Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1
O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1
Cc1ccc(C(C)NC(=O)c2cnc(C)[nH]c2=O)cn1
Cc1cccn2c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cnc12
Cc1ccc2nc(CN3Cc4nc(C)n(C)c(=O)c4C3)cc(O)c2c1
CCC(NC(=O)c1cnc(C)[nH]c1=O)c1ccncc1
CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1
O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O
Cc1ccc(C2(O)CCN(Cc3nc4ccsc4c(=O)[nH]3)CC2)nc1
Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1
Cc1sc2nc(CCNC(=O)CNc3cccnc3)[nH]c(=O)c2c1C
Cc1nc2c(c(=O)[nH]1)CCN(Cc1ccc3cccc(Cl)c3n1)CC2
Cc1nc(C)c(CC(=O)N2CCCC(c3nnc4ccccn34)C2)c(=O)[nH]1
Cc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1
CCc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1
Cc1ccn2c(=O)cc(CN3C(=O)COc4cccnc43)nc2c1
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12
Cc1ccn2c(F)c(C(=O)NCCc3nc(C)cc(=O)[nH]3)nc2c1
Cc1nc2c(c(=O)n1C)CN(C(=O)CCc1cccnc1)C2
CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1
CCc1nc(C)c(CC(=O)NCCc2ccncc2)c(=O)[nH]1
Cc1nc2c(c(=O)n1C)CCN(S(=O)(=O)c1cccnc1)CC2
CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1
Cc1nc(C)c(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c(=O)[nH]1
O=C1CCC(CN(Cc2ccccn2)Cc2nc3ccsc3c(=O)[nH]2)N1
Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21
Cc1nc(C)c(CC(=O)NC(C)c2cnn(-c3ccccn3)c2C)c(=O)[nH]1
CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1
Cc1nc2c(c(=O)[nH]1)CN(C(=O)Cc1ccccn1)C2
Cn1ncc2c(=O)[nH]c(CN3CCCC(OCc4ccccn4)C3)nc21
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2
Design Rationale:
This batch is the top 100 hits selected from ChemBridge Core Library containing n1ccccc1 (an essential part of x1077) as well as CC(=N)N (x0991) 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 of the docked conformations is available.