Submission Details
Molecule(s):
O=C1CC(c2ccco2)Cc2nc(NCc3ccccc3)ncc21
NC(=O)CSc1nc(SCC(N)=O)c2c3c([nH]c2n1)CCCC3
CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1
COc1ccc(Br)cc1Cc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc(F)c3)n2)cc1
CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N
Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1
CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1
Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1
Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1
O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl
CCCc1cc(O)nc(SCC(=O)Nc2cccc(OC)c2)n1
Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C
Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1
Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1
Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1
NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1
Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1
CC1(C)Cc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C(C)(C)N1
Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1
Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1
NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1
Nc1ncc2c(n1)CC(c1ccco1)CC2=O
CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1
Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1
Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1
CCSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3
CSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl
Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1
Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1
Cc1ccnc(SCc2cc(=O)n3c4ccccc4nc3n2Cc2ccccc2)n1
O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1
NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1
Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1
Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1
CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1
Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1
COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O
CSc1nc(SCC(=O)O)c2sc3c(c2n1)COC(C)(C)C3
Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1
CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1
O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2
COc1ccc(NC(=O)C(C)Sc2nc(N)cc(O)n2)cc1
CSc1nc(N)nc(SC2C=CCCC2)c1C#N
COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1
O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1
Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1
O=C(CSc1nccc(O)n1)Nc1ccccc1Cl
Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12
Cc1cc(O)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F
CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2
Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
Cc1sc2nc(SCc3ccc(C(=O)NCCO)cc3)nc(N)c2c1C
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl
Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(O)n2)c1
CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O
CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O
Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1
CCNc1cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nc(C)n1
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1
COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1
Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1
Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1
O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1
Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12
Cc1ccc2ncnc(NC(CO)C(=O)O)c2c1
OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1
OCCCNc1nc(N2CCN(CCO)CC2)nc2ccccc12
COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC
OCCCNc1ncnc2c1C(c1ccccc1Cl)c1ccc(O)cc1O2
O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1
COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1
Cc1cc(O)n2nc(NC(=O)C(C)C)nc2n1
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1
COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
CC(=O)Nc1nc2nc(C)cc(O)n2n1
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C
CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
Design Rationale:
This batch is the top 100 hits selected from ChemBridge Express Library containing c1cncnc1 (an essential part of x0995) 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.