Submission Details

Molecule(s):
O=C1CC(c2ccco2)Cc2nc(NCc3ccccc3)ncc21

MAR-TRE-f5c2d31c-1

O=C1CC(c2ccco2)Cc2nc(NCc3ccccc3)ncc21

NC(=O)CSc1nc(SCC(N)=O)c2c3c([nH]c2n1)CCCC3

MAR-TRE-f5c2d31c-2

NC(=O)CSc1nc(SCC(N)=O)c2c3c([nH]c2n1)CCCC3

CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3

CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

COc1ccc(Br)cc1Cc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1

MAR-TRE-f5c2d31c-4

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

MAR-TRE-f5c2d31c-5

Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc(F)c3)n2)cc1

CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6

CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-7

Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-8

Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9

Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10

CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11

Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-12

Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14

O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

CCCc1cc(O)nc(SCC(=O)Nc2cccc(OC)c2)n1

MAR-TRE-f5c2d31c-15

CCCc1cc(O)nc(SCC(=O)Nc2cccc(OC)c2)n1

Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

MAR-TRE-f5c2d31c-16

Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

MAR-TRE-f5c2d31c-17

Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18

Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-19

Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3

MAR-TRE-f5c2d31c-21

Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-23

NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1

Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24

Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-25

Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

CC1(C)Cc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C(C)(C)N1

MAR-TRE-f5c2d31c-26

CC1(C)Cc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C(C)(C)N1

Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27

Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-28

Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30

NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32

CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-33

CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34

Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-37

Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39

CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

CCSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-40

CCSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

CSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-41

CSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-43

Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1

MAR-TRE-f5c2d31c-44

Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1

Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

MAR-TRE-f5c2d31c-45

Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

Cc1ccnc(SCc2cc(=O)n3c4ccccc4nc3n2Cc2ccccc2)n1

MAR-TRE-f5c2d31c-46

Cc1ccnc(SCc2cc(=O)n3c4ccccc4nc3n2Cc2ccccc2)n1

O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47

O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48

NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49

Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1

MAR-TRE-f5c2d31c-50

Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1

Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1

MAR-TRE-f5c2d31c-51

Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53

CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-54

Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O

MAR-TRE-f5c2d31c-55

COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O

CSc1nc(SCC(=O)O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-56

CSc1nc(SCC(=O)O)c2sc3c(c2n1)COC(C)(C)C3

Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57

Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1

MAR-TRE-f5c2d31c-58

CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1

O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

MAR-TRE-f5c2d31c-59

O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

COc1ccc(NC(=O)C(C)Sc2nc(N)cc(O)n2)cc1

MAR-TRE-f5c2d31c-60

COc1ccc(NC(=O)C(C)Sc2nc(N)cc(O)n2)cc1

COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62

COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63

CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64

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

MAR-TRE-f5c2d31c-65

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

MAR-TRE-f5c2d31c-66

CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68

Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

Cc1cc(O)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1

MAR-TRE-f5c2d31c-69

Cc1cc(O)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2

MAR-TRE-f5c2d31c-71

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

MAR-TRE-f5c2d31c-72

Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

Cc1sc2nc(SCc3ccc(C(=O)NCCO)cc3)nc(N)c2c1C

MAR-TRE-f5c2d31c-73

Cc1sc2nc(SCc3ccc(C(=O)NCCO)cc3)nc(N)c2c1C

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(O)n2)c1

MAR-TRE-f5c2d31c-75

Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(O)n2)c1

CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76

CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77

CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1

MAR-TRE-f5c2d31c-78

Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1

CCNc1cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nc(C)n1

MAR-TRE-f5c2d31c-79

CCNc1cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nc(C)n1

Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80

Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

MAR-TRE-f5c2d31c-81

O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82

COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83

CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84

Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85

Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1

MAR-TRE-f5c2d31c-86

O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1

Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

MAR-TRE-f5c2d31c-87

Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-89

OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

OCCCNc1nc(N2CCN(CCO)CC2)nc2ccccc12

MAR-TRE-f5c2d31c-90

OCCCNc1nc(N2CCN(CCO)CC2)nc2ccccc12

COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91

COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

OCCCNc1ncnc2c1C(c1ccccc1Cl)c1ccc(O)cc1O2

MAR-TRE-f5c2d31c-92

OCCCNc1ncnc2c1C(c1ccccc1Cl)c1ccc(O)cc1O2

O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93

O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94

COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97

COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1

MAR-TRE-f5c2d31c-100

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.

Discussion: