Submission Details

Molecule(s):
O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-1

O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

Cn1ccnc1C1CNCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-2

Cn1ccnc1C1CNCCN1C(=O)Cc1c[nH]c2ncccc12

COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21

MAR-TRE-3159af1a-3

COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21

COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4

COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5

COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

CC1CCC(C(=O)O)CN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-6

CC1CCC(C(=O)O)CN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

CC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-7

CC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8

CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9

CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

O=C1CNCCN1C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-10

O=C1CNCCN1C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1C(=O)O

MAR-TRE-3159af1a-11

CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1C(=O)O

COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

MAR-TRE-3159af1a-12

COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13

COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14

COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21

MAR-TRE-3159af1a-15

COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21

O=C(Cc1c[nH]c2ncccc12)N1CCCC(N2CCNCC2=O)C1

MAR-TRE-3159af1a-16

O=C(Cc1c[nH]c2ncccc12)N1CCCC(N2CCNCC2=O)C1

CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17

CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

MAR-TRE-3159af1a-18

COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

3-aminopyridine-like Mcule MolPort View
CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19

CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20

O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-21

O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21

MAR-TRE-3159af1a-22

COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21

O=C(O)CCCNS(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-23

O=C(O)CCCNS(=O)(=O)c1c[nH]c2nccc(Cl)c12

CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24

CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25

COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-26

NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27

COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28

O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(N2CCNCC2)C1

MAR-TRE-3159af1a-29

O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(N2CCNCC2)C1

COCCn1cc(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-30

COCCn1cc(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccnc21

O=S(=O)(c1c[nH]c2ncccc12)N1CCN(C2CCNC2)CC1

MAR-TRE-3159af1a-31

O=S(=O)(c1c[nH]c2ncccc12)N1CCN(C2CCNC2)CC1

CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32

CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33

COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

3-aminopyridine-like Enamine Mcule MolPort View
COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21

MAR-TRE-3159af1a-34

COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21

CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-35

CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-36

CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37

CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38

COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-39

CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40

CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41

O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-42

NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-43

NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

O=C(NCc1ccccc1F)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-44

O=C(NCc1ccccc1F)C1CCN(CCc2c[nH]c3ncccc23)CC1

O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45

O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46

COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

3-aminopyridine-like MolPort View
CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

MAR-TRE-3159af1a-47

CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

3-aminopyridine-like Mcule MolPort View
CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

MAR-TRE-3159af1a-48

CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49

COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

3-aminopyridine-like Mcule MolPort View
O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-50

O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCN1

MAR-TRE-3159af1a-51

CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCN1

COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-52

COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53

Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-54

O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

MAR-TRE-3159af1a-55

COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1

MAR-TRE-3159af1a-56

O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1

COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

MAR-TRE-3159af1a-57

COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

MAR-TRE-3159af1a-58

CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

COCCn1cc(CC(=O)Nc2cccc(SC)c2)c2cccnc21

MAR-TRE-3159af1a-59

COCCn1cc(CC(=O)Nc2cccc(SC)c2)c2cccnc21

3-aminopyridine-like MolPort View
O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1

MAR-TRE-3159af1a-60

O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1

O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-61

O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-62

CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

CNCC1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-63

CNCC1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-64

COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65

NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

O=C(O)CC1COCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-66

O=C(O)CC1COCCN1C(=O)Cc1c[nH]c2ncccc12

CC(C)(C)C(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-67

CC(C)(C)C(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68

COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-69

COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

NCCNC(=O)C1CCCN(C(=O)Cc2c[nH]c3ncccc23)C1

MAR-TRE-3159af1a-70

NCCNC(=O)C1CCCN(C(=O)Cc2c[nH]c3ncccc23)C1

Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1

MAR-TRE-3159af1a-71

Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1

O=C(NCC1CNCC1O)c1c[nH]c2ncccc12

MAR-TRE-3159af1a-72

O=C(NCC1CNCC1O)c1c[nH]c2ncccc12

COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73

COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

3-aminopyridine-like Mcule MolPort View
CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CC1C(=O)O

MAR-TRE-3159af1a-74

CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CC1C(=O)O

O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-75

O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1

O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1

MAR-TRE-3159af1a-76

O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1

3-aminopyridine-like Enamine MolPort View
O=S(=O)(NC1CC2CCC(C1)N2)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-77

O=S(=O)(NC1CC2CCC(C1)N2)c1c[nH]c2nccc(Cl)c12

O=S(=O)(c1c[nH]c2ncccc12)N1CCC(NCC2CC2)CC1

MAR-TRE-3159af1a-78

O=S(=O)(c1c[nH]c2ncccc12)N1CCC(NCC2CC2)CC1

NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-79

NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-80

O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-81

O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82

COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83

N#Cc1cc(O)nc2[nH]ccc12

CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84

CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85

COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

3-aminopyridine-like Mcule MolPort View
O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2

MAR-TRE-3159af1a-86

O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2

NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-87

NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88

COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

CC1(C)CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1N

MAR-TRE-3159af1a-89

CC1(C)CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1N

O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90

O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91

COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

CC1C(C(=O)O)CCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-92

CC1C(C(=O)O)CCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93

CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

COCCn1cc(CCNC(=O)C(C)C)c2cccnc21

MAR-TRE-3159af1a-94

COCCn1cc(CCNC(=O)C(C)C)c2cccnc21

COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95

COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

CCCn1cc(CCNS(=O)(=O)c2c[nH]cn2)c2cccnc21

MAR-TRE-3159af1a-96

CCCn1cc(CCNS(=O)(=O)c2c[nH]cn2)c2cccnc21

CCCn1cc(CCNC(=O)C2CCCO2)c2cccnc21

MAR-TRE-3159af1a-97

CCCn1cc(CCNC(=O)C2CCCO2)c2cccnc21

CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98

CCC(=O)NCCc1cn(CCOC)c2ncccc12

O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-99

O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100

COCCn1cc(CC(=O)NC(C)C)c2cccnc21


Design Rationale:

This batch is the top 100 hits selected from a Akos available compounds containing the fused aromatic in x1093 which were successfully 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:

The SD file of 3D docked molecules is also available.

Discussion: