Molecule Details

RAL-THA-4aa06b95-1 View Submission
NC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
NC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21
MW: 380.1
Fraction sp3: 0.15
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 88.32
cLogP: 3.9
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.998370717309451
IC50 (µM) - RapidFire: 0.666967521065796
Order Status
Ordered: 2020-12-01
Synthesis Location: enamine
Shipped: 2021-01-08

O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2

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CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-13

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C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12

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CNS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-9

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CNS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-8

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NS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-2

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CN(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-14

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CS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-5

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N[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-11

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CS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-6

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O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21

DAR-DIA-0f2f46c9-10

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CS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-4

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CNS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-7

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NS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-3

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NS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-1

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CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ALP-POS-966f8da6-2
0.805

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CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-c11c1343-1
0.805

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CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-3
0.805

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CC(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-4
0.805

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O=C(Nc1cncc2ccccc12)C1CCN(C(=O)CO)c2ccc(Cl)cc21

RAL-THA-4aa06b95-2
0.798

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CNC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-3
0.776

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CN(C)C(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-4
0.767

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COCC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-5
0.733

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CN1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-5
0.718

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CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-2
0.718

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CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-6
0.718

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CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-6
0.718

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C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12
0.718

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NC(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-8
0.708

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N[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-11
0.705

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NS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-1
0.693

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NS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-3
0.693

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NS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-2
0.693

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O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21

DAR-DIA-0f2f46c9-10
0.690

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CS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-5
0.682

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CS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-6
0.682

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CS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-4
0.682

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CCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-4
0.678

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O=C(Nc1cncc2ccccc12)C1CCN(CCO)c2ccc(Cl)cc21

RAL-THA-4aa06b95-6
0.674

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CCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-3
0.674

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COCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-7
0.667

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CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-7
0.667

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CN(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-14
0.663

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CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-13
0.663

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O=C(O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-7
0.659

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CNS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-7
0.652

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CNS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-8
0.652

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CNS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-9
0.652

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CNC(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-10
0.638

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2nnn[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-12
0.636

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ccccc2)c2ccc(Cl)cc21

RAL-THA-8416115c-1
0.632

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CN(C)C(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-9
0.632

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21

ALP-UNI-b33a865d-1
0.622

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-11
0.622

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ccn[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-6
0.622

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21

ALP-POS-966f8da6-1
0.622

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncn[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-13
0.620

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CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-6
0.618

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnn[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-14
0.616

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncc[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-5
0.610

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CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-45817b9b-2
0.598

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CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ALP-POS-d054b76b-1
0.598

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.593

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.593

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.593

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.593

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N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-2
0.568

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NC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-3
0.568

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

LUO-POS-868e8996-13
0.565

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

LUO-POS-868e8996-14
0.565

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.565

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.565

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.565

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.565

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.565

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.565

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.565

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21

ALP-UNI-ba800595-1
0.565

View
O=C(Nc1cncc2ccccc12)C1CCSc2ccc(Cl)cc21

MAT-POS-78e1d523-1
0.565

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.565

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O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.564

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.560

View
O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ROB-UNI-611831f5-2
0.553

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O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ALP-POS-fe871b40-6
0.553

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

PET-UNK-f860268d-2
0.546

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

PET-UNK-f860268d-5
0.546

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N#CC1CN(S(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc32)C1

ALP-POS-d054b76b-3
0.545

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-2
0.543

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MIC-UNK-45817b9b-1
0.543

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.543

View
O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-1
0.543

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.538

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.538

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.538

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.538

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N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-2
0.536

View
O=C(Nc1cncc2ccccc12)[C@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-2
0.532

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1
0.532

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

MAT-POS-d8472c4f-5
0.532

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5
0.532

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.532

View
O=C(Nc1cncc2ccccc12)C1CC=Nc2ccc(Cl)cc21

BEN-BAS-c2bc0d80-1
0.527

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

PET-UNK-022eab87-1
0.527

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

MAT-POS-22e8b45a-1
0.526

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

MIC-UNK-91acba05-1
0.526

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

ROB-UNI-322e8f70-3
0.526

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.526

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.526

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

MAT-POS-4223bc15-25
0.525

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-e18764cb-2
0.521

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

MIC-UNK-91acba05-2
0.521

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

EDJ-MED-eb111c00-1
0.521

View
O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.521

View
CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.521

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-af1eef35-3
0.521

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Discussion:

Contributor: Ralph Robinson, Thames Pharma Partners - Sun, 08 Nov 2020 18:12:54 +0000