Molecule Details

EDJ-MED-611d11e7-7 View Submission
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1
MW: 398.1
Fraction sp3: 0.24
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 69.68
cLogP: 4.16
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.0688134199663842
Order Status
Ordered: 2021-02-28
Synthesis Location: enamine
Shipped: 2021-05-06

O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-96f51285-5

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1

MAT-POS-96f51285-4

View
COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1

MAT-POS-96f51285-3

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2

View
COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1

View
COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
1.000

View
COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
1.000

View
COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11
0.811

View
COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-12
0.785

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.782

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.782

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.782

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-1
0.756

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-1
0.747

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2
0.747

View
COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-5
0.737

View
COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-3
0.731

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-2
0.730

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.730

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-1
0.730

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2
0.730

View
COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-8
0.723

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-1
0.716

View
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-1
0.716

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

EDG-MED-10fcb19e-3
0.716

View
COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-13
0.708

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.703

View
COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.703

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.703

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-20
0.691

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-19
0.691

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-18
0.691

View
COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-4
0.677

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.667

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-3
0.667

View
COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-19
0.663

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-2
0.653

View
CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-2
0.649

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.646

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.646

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-41
0.645

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-18
0.645

View
CO[C@@]1(C(=O)Nc2cncc3oncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-2
0.645

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-24
0.638

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-5
0.638

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-1
0.632

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.630

View
COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-4
0.626

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C)ccc23)CCOc2ccc(Cl)cc21

EDJ-MED-1b46f08e-1
0.624

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-3
0.621

View
CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

EDJ-MED-6bf93aa8-1
0.614

View
CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.608

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NO)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-1
0.608

View
CO[C@@]1(C(=O)Nc2cncc3ccoc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-25
0.604

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.604

View
CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-4
0.604

View
COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-1
0.602

View
CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-3
0.598

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NC(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-2
0.596

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-2
0.596

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-3
0.594

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-1
0.592

View
CO[C@@]1(C(=O)Nc2cncc3cncnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-20
0.592

View
CO[C@@]1(C(=O)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-1
0.592

View
CO[C@@]1(C(=O)Nc2cncc3oc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-13
0.590

View
CO[C@@]1(C(=O)Nc2cncc3sc(C(N)=O)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-43
0.590

View
CNC(=O)N(C)S(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-5
0.589

View
CO[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-6
0.586

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-7
0.586

View
CO[C@@]1(C(=O)Nc2cncc3sc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-28
0.584

View
CNC(=O)NS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-4
0.579

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-3
0.569

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CN(C)C(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-7
0.569

View
CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-16
0.567

View
CO[C@@]1(C(=O)Nc2cncc(C3CC3)c2Cl)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-21
0.567

View
CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-27
0.566

View
CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-1
0.564

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-3
0.563

View
CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-49566573-3
0.561

View
CO[C@@]1(C(=O)Nc2cncc3c2CC[C@H]3N)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-14
0.560

View
O=C(Nc1cncc2ccccc12)[C@]1(OC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-3
0.559

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.557

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-3
0.557

View
CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-22
0.556

View
CO[C@@]1(C(=O)Nc2cnc(F)c3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-2
0.556

View
COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.556

View
CO[C@@]1(C(=O)Nc2cncc3c2C[C@@H](N)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-35
0.554

View
O=C(Nc1cncc2ccccc12)[C@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-2
0.554

View
O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-1
0.554

View
O=C(Nc1cncc2ccccc12)[C@@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-3
0.554

View
O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-1
0.554

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-1
0.554

View
CO[C@@]1(C(=O)Nc2cncc3nccnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-2
0.550

View
COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.550

View
O=C(Nc1cncc2ccccc12)[C@]1(OC(F)F)CCOc2ccc(Cl)cc21

PET-UNK-10c83c8b-1
0.549

View
CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-2
0.548

View
CO[C@@]1(C(=O)Nc2cncc3c2CCN3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-29
0.545

View
CO[C@@]1(C(=O)Nc2cncn3nccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-36
0.545

View
CO[C@@]1(C(=O)Nc2cncn3cccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-34
0.545

View
CS(=O)(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-1
0.543

View
CO[C@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2cc(F)c(Cl)cc21

EDJ-MED-93390d0c-4
0.543

View
NC1CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-69
0.542

View
N[C@@H]1C[C@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-71
0.542

View
N[C@@H]1C[C@@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-70
0.542

View
COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.540

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Thu, 25 Feb 2021 17:26:27 +0000