Submission Details

Molecule(s):
Cc1ccn(CCNC(=O)C(=O)Nc2cnccc2O)n1

MAR-TRE-9c797165-1

Cc1ccn(CCNC(=O)C(=O)Nc2cnccc2O)n1

Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

MAR-TRE-9c797165-2

Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3

O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4

CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O

MAR-TRE-9c797165-5

COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O

Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6

Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-7

O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8

O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10

CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21

MAR-TRE-9c797165-11

CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21

O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12

O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

MAR-TRE-9c797165-13

O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14

Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

3-aminopyridine-like Check Availability on Manifold View
Cc1nnc2c(=O)n(CC(=O)NC(C)(C)C)c3cccnc3n12

MAR-TRE-9c797165-15

Cc1nnc2c(=O)n(CC(=O)NC(C)(C)C)c3cccnc3n12

CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-16

CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17

COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18

Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-9c797165-19

NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

COc1ncc(NC(=O)[C@@H]2COCCN2)cc1C(N)=O

MAR-TRE-9c797165-20

COc1ncc(NC(=O)[C@@H]2COCCN2)cc1C(N)=O

Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21

Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

3-aminopyridine-like Check Availability on Manifold View
CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1

MAR-TRE-9c797165-22

CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1

MAR-TRE-9c797165-23

O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1

CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccnc1

MAR-TRE-9c797165-24

CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccnc1

COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25

COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1

MAR-TRE-9c797165-26

O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1

Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27

Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28

N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

3-aminopyridine-like Check Availability on Manifold View
O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29

O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

MAR-TRE-9c797165-30

COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccnc1

MAR-TRE-9c797165-31

O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccnc1

CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32

CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33

CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

3-aminopyridine-like Check Availability on Manifold View
CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34

CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1

MAR-TRE-9c797165-35

Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1

CC[C@@H](C)NC(=O)Cn1c(=O)c(=O)n(CC)c2ncccc21

MAR-TRE-9c797165-36

CC[C@@H](C)NC(=O)Cn1c(=O)c(=O)n(CC)c2ncccc21

O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-9c797165-37

O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-9c797165-38

C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1

CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39

CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-40

CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

MAR-TRE-9c797165-41

COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

CN1CC=C(c2noc(CCC(=O)Nc3cccnc3Cl)n2)CC1

MAR-TRE-9c797165-42

CN1CC=C(c2noc(CCC(=O)Nc3cccnc3Cl)n2)CC1

Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43

Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

3-aminopyridine-like Check Availability on Manifold View
Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44

Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12

MAR-TRE-9c797165-45

Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12

O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46

O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

O=C(CNC(=O)c1ccn([C@H]2CCCNC2)n1)Nc1cccnc1

MAR-TRE-9c797165-47

O=C(CNC(=O)c1ccn([C@H]2CCCNC2)n1)Nc1cccnc1

NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1

MAR-TRE-9c797165-48

NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1

Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C(C)C)c(=O)c2[nH]1

MAR-TRE-9c797165-49

Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C(C)C)c(=O)c2[nH]1

O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50

O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

COCCn1c(=O)n([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)c2ncccc21

MAR-TRE-9c797165-51

COCCn1c(=O)n([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)c2ncccc21

CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52

CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53

CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54

CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1

MAR-TRE-9c797165-55

C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1

Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1

MAR-TRE-9c797165-56

Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1

3-aminopyridine-like Check Availability on Manifold View
CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57

CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58

N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

3-aminopyridine-like Check Availability on Manifold View
C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

MAR-TRE-9c797165-59

C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60

Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

3-aminopyridine-like Check Availability on Manifold View
Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-61

Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1

MAR-TRE-9c797165-62

Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1

COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63

COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64

O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-65

CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21

O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-66

O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

MAR-TRE-9c797165-67

CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68

CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69

NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-70

CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

MAR-TRE-9c797165-71

O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72

CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

Cn1cnc(S(=O)(=O)N2CCC[C@H](n3c(=O)n(C)c4cccnc43)C2)c1

MAR-TRE-9c797165-73

Cn1cnc(S(=O)(=O)N2CCC[C@H](n3c(=O)n(C)c4cccnc43)C2)c1

COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-74

COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75

COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

CC[C@H](C)n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

MAR-TRE-9c797165-76

CC[C@H](C)n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77

CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

COCCNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21

MAR-TRE-9c797165-78

COCCNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21

Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79

Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80

O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81

COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

MAR-TRE-9c797165-82

Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83

CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-84

CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)o1

MAR-TRE-9c797165-85

Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)o1

CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86

CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87

CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

MAR-TRE-9c797165-88

NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-89

CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-90

CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1

MAR-TRE-9c797165-91

Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1

Cc1cc2c(=O)n(CC(=O)Nc3cc(F)cc(F)c3)c3cccnc3n2n1

MAR-TRE-9c797165-92

Cc1cc2c(=O)n(CC(=O)Nc3cc(F)cc(F)c3)c3cccnc3n2n1

3-aminopyridine-like Check Availability on Manifold View
O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1

MAR-TRE-9c797165-93

O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1

CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94

CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95

COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

MAR-TRE-9c797165-97

COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

CC(C)c1nnc2ccc(NC(=O)[C@@H](C)C(=O)O)cn12

MAR-TRE-9c797165-98

CC(C)c1nnc2ccc(NC(=O)[C@@H](C)C(=O)O)cn12

O=C(Nc1cc(Br)cnc1O)c1cn(C2CCNCC2)nn1

MAR-TRE-9c797165-99

O=C(Nc1cc(Br)cnc1O)c1cn(C2CCNCC2)nn1

O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)Nc1ccc2c(c1)OCCO2

MAR-TRE-9c797165-100

O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)Nc1ccc2c(c1)OCCO2

3-aminopyridine-like Check Availability on Manifold View

Design Rationale:

The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with 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. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 2 of 10.

Other Notes:

SD files of the docked molecules are available.

Discussion: