Molecule Details

EDJ-MED-eb111c00-3 View Submission
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21
MW: 405.12
Fraction sp3: 0.26
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 62.3
cLogP: 4.48
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.380802602674087
Order Status
Ordered: 2021-06-25
Synthesis Location: enamine
Shipped: 2021-08-18

O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1

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

PET-UNK-f860268d-5
0.800

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

PET-UNK-f860268d-2
0.800

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

PET-UNK-4d432d33-2
0.791

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

PET-UNK-4d432d33-6
0.791

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

EDJ-MED-eb111c00-4
0.784

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

PET-UNK-4d432d33-5
0.782

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

PET-UNK-4d432d33-1
0.782

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

MIC-UNK-482af05e-4
0.773

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

RAL-THA-5e0a6f1a-1
0.767

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

MAT-POS-acfe5bae-2
0.764

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

MIC-UNK-482af05e-3
0.764

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

EDJ-MED-015fb6b4-2
0.764

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

MAT-POS-a54ce14d-3
0.764

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

MAT-POS-a54ce14d-2
0.764

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

RAL-THA-a9c31980-6
0.753

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

PET-UNK-c7ac4d9e-1
0.747

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

PET-UNK-c7ac4d9e-2
0.747

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-43f8f7d6-4
0.742

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

EDJ-MED-eb111c00-2
0.739

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

LUO-POS-868e8996-4
0.731

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

LUO-POS-868e8996-3
0.731

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

ALP-POS-b3e0acc5-1
0.731

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

RAL-THA-a9c31980-1
0.731

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

EDJ-MED-c99b2211-2
0.731

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

RAL-THA-a9c31980-4
0.731

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

RAL-THA-a9c31980-9
0.729

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

RAL-THA-a9c31980-2
0.726

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

RAL-THA-a9c31980-3
0.723

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

EDJ-MED-43f8f7d6-3
0.723

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

JOH-UNI-6b98e24c-1
0.723

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

PET-UNK-37251634-7
0.719

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

PET-UNK-37251634-15
0.719

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

RAL-THA-a9c31980-5
0.716

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

MIC-UNK-91acba05-2
0.713

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

EDJ-MED-eb111c00-1
0.713

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

EDJ-MED-cc48ee33-6
0.711

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

EDJ-MED-c99b2211-1
0.708

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

PET-UNK-37251634-9
0.708

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

PET-UNK-37251634-1
0.708

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

PET-UNK-37251634-8
0.708

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

PET-UNK-37251634-16
0.708

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

PET-UNK-37251634-3
0.701

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

RAL-THA-a9c31980-8
0.701

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

PET-UNK-37251634-2
0.701

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

PET-UNK-37251634-4
0.701

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

PET-UNK-37251634-6
0.701

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

PET-UNK-37251634-10
0.701

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

PET-UNK-37251634-12
0.701

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

PET-UNK-37251634-14
0.701

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

EDJ-MED-43f8f7d6-6
0.701

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

PET-UNK-37251634-11
0.701

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

PET-UNK-37251634-5
0.694

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

PET-UNK-37251634-13
0.694

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

PET-UNK-d62a9a75-2
0.694

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

PET-UNK-d62a9a75-3
0.694

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

PET-UNK-d62a9a75-1
0.694

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

PET-UNK-d62a9a75-4
0.694

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

EDJ-MED-0047eae5-1
0.674

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

EDJ-MED-43f8f7d6-7
0.656

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

RAL-THA-8f106089-4
0.656

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

EDJ-MED-12c4873b-6
0.656

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

RAL-THA-8f106089-3
0.656

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

MAT-POS-acfe5bae-3
0.653

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

EDJ-MED-43f8f7d6-1
0.653

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

EDJ-MED-12c4873b-4
0.653

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

LUO-POS-3f66b338-1
0.653

View
CN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0047eae5-2
0.646

View
CNC(=O)C(C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-2
0.643

View
O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

EDJ-MED-43f8f7d6-8
0.639

View
O=C1C[C@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

RAL-THA-8f106089-1
0.639

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

MAT-POS-e2d70d27-1
0.639

View
O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

EDJ-MED-12c4873b-8
0.639

View
O=C1C[C@@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

RAL-THA-8f106089-2
0.639

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

PET-UNK-8f269638-1
0.630

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(Cl)CC2)C(=O)c2ccc(Cl)cc21

PET-UNK-8f269638-2
0.630

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

ALP-POS-c56c1477-3
0.627

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-12c4873b-2
0.626

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-8701f4c8-1
0.626

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-43f8f7d6-2
0.626

View
N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CCC1

TET-ENA-df1c4375-1
0.610

View
N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CCC1

MAT-POS-acfe5bae-4
0.610

View
Cn1nccc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-1
0.608

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-9
0.606

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

EDJ-MED-968bafd9-1
0.606

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

LUO-POS-edefcc0e-1
0.602

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

EDJ-MED-0186a59b-6
0.602

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

LUO-POS-74179f4f-1
0.602

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-2
0.600

View
N#CCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-6
0.600

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

MAT-POS-c7726e07-1
0.588

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

MAT-POS-c7726e07-2
0.588

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

EDJ-MED-0186a59b-5
0.588

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

MAT-POS-e119ab4f-1
0.588

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

EDJ-MED-e69ed63d-15
0.585

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

MAT-POS-c7726e07-3
0.584

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

MAT-POS-c7726e07-4
0.584

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

MAT-POS-e119ab4f-2
0.584

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

EDJ-MED-41558c53-11
0.582

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.580

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.580

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 22 Jun 2021 10:17:54 +0000