Molecule Details

EDJ-MED-43f8f7d6-4 View Submission
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1
Molecular Properties
SMILES:
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1
MW: 448.13
Fraction sp3: 0.25
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 91.4
cLogP: 3.34
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.112629517073777
Order Status
Ordered: 2021-08-25
Synthesis Location: enamine
Shipped: 2021-10-12

CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2

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O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

RAL-THA-a9c31980-2
0.933

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O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-43f8f7d6-6
0.860

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NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-2
0.830

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NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-5
0.830

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CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.813

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CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.813

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.813

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.813

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

RAL-THA-a9c31980-6
0.781

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CCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-4
0.779

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-2
0.779

View
CCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-3
0.779

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-1
0.779

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-4
0.779

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-e69ed63d-3
0.776

View
CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-1
0.771

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CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-3
0.771

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-43f8f7d6-3
0.771

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CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-5
0.763

View
CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-5e0a6f1a-1
0.758

View
COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-1
0.758

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COC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-2
0.758

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O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CCC1

RAL-THA-a9c31980-9
0.758

View
CC1(NC(=O)CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-1
0.755

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O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F

RAL-THA-a9c31980-8
0.747

View
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-eb111c00-3
0.742

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CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-4
0.728

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O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

EDJ-MED-e69ed63d-9
0.725

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N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-2
0.723

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N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-6
0.723

View
C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-1
0.716

View
C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-5
0.716

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-4
0.708

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O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-3
0.701

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CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-4
0.701

View
CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

ALP-POS-b3e0acc5-1
0.690

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CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-10
0.682

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COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-2
0.680

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O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-e69ed63d-6
0.676

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-1
0.654

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-8
0.654

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-9
0.654

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-16
0.654

View
CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MIC-UNK-91acba05-2
0.653

View
CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-1
0.653

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-edefcc0e-1
0.650

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-74179f4f-1
0.650

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-6
0.650

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-6
0.648

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-12
0.648

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-4
0.648

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-2
0.648

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-3
0.648

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-7
0.648

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-10
0.648

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-15
0.648

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-11
0.648

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-14
0.648

View
Cn1nccc1CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-6
0.642

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-2
0.642

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-3
0.642

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-5
0.642

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-13
0.642

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-1
0.642

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-4
0.642

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1

MAT-POS-5cd9ea36-13
0.641

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-5
0.636

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-d165ed91-3
0.636

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-1
0.635

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-5
0.635

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-1
0.635

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-2
0.635

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-2
0.631

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-3
0.631

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-4
0.631

View
O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21

RAL-THA-8f106089-3
0.621

View
O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21

RAL-THA-8f106089-4
0.621

View
O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21

EDJ-MED-12c4873b-6
0.621

View
O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21

EDJ-MED-43f8f7d6-7
0.621

View
CC(C)(C)[S+]([O-])N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-e2d70d27-1
0.621

View
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0047eae5-1
0.620

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-e69ed63d-15
0.615

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO

EDG-MED-e300b289-1
0.610

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCC1COC1

EDG-MED-e300b289-3
0.607

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-97ec4bd1-4
0.607

View
COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-968bafd9-1
0.606

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-c4e42105-1
0.605

View
CNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-3
0.602

View
CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-3f66b338-1
0.602

View
CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-43f8f7d6-1
0.602

View
CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-12c4873b-4
0.602

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-2e8b2191-12
0.602

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-11
0.602

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-7
0.602

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-7
0.602

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-13
0.600

View
CC(C)(O)CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDG-MED-e300b289-2
0.598

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-1
0.598

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-827e7cb4-3
0.598

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)C(=O)c2ccc(Cl)cc21

PET-UNK-8f269638-1
0.598

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Fri, 27 Aug 2021 13:49:24 +0000