Submission Details

Molecule(s):
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1

N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-2

O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2

O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3

O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
Duplicate of:
LON-WEI-8f408cad-2

O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

Duplicate piperazine-chloroacetamide Assayed Check Availability on Manifold View
CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5

CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6

O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
Duplicate of:
AAR-POS-d2a4d1df-37

N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

Duplicate piperazine-chloroacetamide Made Check Availability on Manifold View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
Duplicate of:
AAR-POS-d2a4d1df-34

O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

Duplicate piperazine-chloroacetamide Made Check Availability on Manifold View
O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9

O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1

MAR-TRE-6a44bbf2-10

O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1

CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11

CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12

Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
Duplicate of:
WAR-XCH-79d12f6e-6

Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

Duplicate piperazine-chloroacetamide Assayed Check Availability on Manifold View
O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14

O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
Duplicate of:
AAR-POS-0daf6b7e-6

O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16

O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAR-TRE-6a44bbf2-18
Duplicate of:
LON-WEI-8f408cad-4

O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

Duplicate piperazine-chloroacetamide Assayed Check Availability on Manifold View
O=C(CCl)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1

MAR-TRE-6a44bbf2-19

O=C(CCl)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1

O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
Duplicate of:
SAD-SAT-65574d3f-8

O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
Duplicate of:
MAK-UNK-7c9d1431-9

O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-6a44bbf2-22
Duplicate of:
MAK-UNK-7c9d1431-26

O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23

Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-24

Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAR-TRE-6a44bbf2-26
Duplicate of:
MAK-UNK-7c9d1431-8

Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27

CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

3-aminopyridine-like Check Availability on Manifold View
O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
Duplicate of:
MAK-UNK-7c9d1431-23

O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29

Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
Duplicate of:
AHN-SAT-de2502ba-2

O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

MAR-TRE-6a44bbf2-31
Duplicate of:
MAK-UNK-7c9d1431-5

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
Duplicate of:
ABB-MCD-f8003a30-1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
Duplicate of:
SAD-SAT-5b1897b2-7

NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34

O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35

O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAR-TRE-6a44bbf2-36
Duplicate of:
MAK-UNK-7c9d1431-2

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1

MAR-TRE-6a44bbf2-37

O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-38
Duplicate of:
MAK-UNK-7c9d1431-1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39

O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40

Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

MAR-TRE-6a44bbf2-41

Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

piperazine-chloroacetamide Check Availability on Manifold View
COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42

COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

MAR-TRE-6a44bbf2-43
Duplicate of:
AHN-SAT-de2502ba-6

O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
Duplicate of:
MAK-UNK-7c9d1431-30

COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

MAR-TRE-6a44bbf2-46

CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47

O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
Duplicate of:
SAD-SAT-65574d3f-4

Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

MAR-TRE-6a44bbf2-49
Duplicate of:
MAK-UNK-7c9d1431-7

O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

MAR-TRE-6a44bbf2-52
Duplicate of:
LON-WEI-8f408cad-3

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

Duplicate piperazine-chloroacetamide Assayed Check Availability on Manifold View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
Duplicate of:
MAK-UNK-7c9d1431-25

O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
Duplicate of:
MAK-UNK-7c9d1431-16

O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1

MAR-TRE-6a44bbf2-55

Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1

CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56

CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57

C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

MAR-TRE-6a44bbf2-58
Duplicate of:
KAY-MCD-d0fe5261-1

O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1

MAR-TRE-6a44bbf2-59

O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1

O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
Duplicate of:
AAR-POS-d2a4d1df-29

O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

Duplicate piperazine-chloroacetamide Made Check Availability on Manifold View
C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62

C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

MAR-TRE-6a44bbf2-63

Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64

C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
Duplicate of:
MAK-UNK-7c9d1431-11

CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66

C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
Duplicate of:
AAR-POS-d2a4d1df-27

Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

Duplicate piperazine-chloroacetamide Made Check Availability on Manifold View
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-69

CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CCl

C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71

C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

O=C(CCl)NC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-72

O=C(CCl)NC1(c2ccc3c(c2)OCCO3)CCCC1

NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
Duplicate of:
SAD-SAT-65574d3f-2

NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75

COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76

COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77

COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

piperazine-chloroacetamide Check Availability on Manifold View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
Duplicate of:
MAK-UNK-7c9d1431-13

CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
Duplicate of:
MAK-UNK-750cfbcc-3

O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80

CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81

C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82

COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
Duplicate of:
AHN-SAT-de2502ba-13

Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84

O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85

CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
Duplicate of:
LON-WEI-120e5cf5-15

O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
Duplicate of:
VIK-SYN-bf9c9ac8-7

O=C(CCl)N1CCN(c2ncccn2)CC1

Duplicate piperazine-chloroacetamide Check Availability on Manifold View
O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89

O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90

O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92

N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93

CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-96

CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl

CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98

CSc1ccccc1NC(=O)CN(C)C(=O)CCl

COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99

COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
Duplicate of:
AHN-SAT-de2502ba-4

O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1


Design Rationale:

ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren.com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules.

Other Notes:

A SD file of the docked coordinates is available.

Discussion: