Molecule Details

EDJ-MED-2791eece-10 View Submission
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1
MW: 441.09
Fraction sp3: 0.27
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 79.37
cLogP: 3.92
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 1.14292329444643
Order Status
Ordered: 2021-09-06
Synthesis Location: enamine
Shipped: 2021-10-07

Hetero_hetero

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1COC1

EDJ-MED-487c5e9f-9
0.849

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CCOC1

EDJ-MED-487c5e9f-11
0.822

View
CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-6
0.779

View
CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-2
0.779

View
CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-3
0.773

View
CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-8
0.773

View
CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-3
0.753

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CC1CC1

EDJ-MED-036ae2e9-10
0.747

View
CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-11
0.744

View
N#CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-7
0.739

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CCO

EDJ-MED-036ae2e9-9
0.728

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)N1CCOCC1

EDJ-MED-487c5e9f-7
0.716

View
CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-487c5e9f-10
0.716

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)C1CC1

EDJ-MED-036ae2e9-1
0.700

View
COCCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-11
0.691

View
CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-2
0.689

View
CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-1
0.689

View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-036ae2e9-12
0.684

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

EDJ-MED-487c5e9f-5
0.684

View
N#CC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-487c5e9f-6
0.684

View
COC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-487c5e9f-8
0.684

View
CN(CC#N)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-487c5e9f-2
0.670

View
CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-fb82b63d-3
0.667

View
CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1

EDJ-MED-487c5e9f-3
0.663

View
CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-12
0.656

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

ALP-POS-d054b76b-2
0.652

View
CN(C)C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-2
0.649

View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1

EDJ-MED-487c5e9f-12
0.648

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1CC1CC1

MAT-POS-fb82b63d-4
0.642

View
N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-1
0.642

View
N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-4
0.622

View
CNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-5
0.612

View
O=C(CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12)NC1CC1

EDJ-MED-036ae2e9-6
0.610

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)c1cnco1

EDJ-MED-036ae2e9-4
0.604

View
COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-3
0.600

View
CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-7
0.600

View
Cn1nccc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-8
0.592

View
Cn1nncc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-487c5e9f-4
0.592

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

ALP-POS-d054b76b-4
0.583

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-3
0.576

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.574

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.574

View
Cc1n[nH]c(CN2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)n1

EDJ-MED-2791eece-9
0.571

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1

EDJ-MED-487c5e9f-1
0.571

View
N#CCNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-5
0.566

View
O=C(Nc1cncc2ccccc12)C1NCCc2ccc(Cl)cc21

MAT-POS-fb82b63d-1
0.558

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CN1c1c(O)c(=O)c1=O

DAR-DIA-4987d2cd-4
0.539

View
Nc1c(N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)c(=O)c1=O

DAR-DIA-4987d2cd-3
0.534

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.530

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.530

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.530

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCC2O)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-13
0.519

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCCC2)Cc2ccc(Cl)cc21

PET-UNK-d61f3ea6-1
0.519

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)Cc2ccc(Cl)cc21

EDJ-MED-76744c27-3
0.519

View
CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-6
0.515

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-1
0.515

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-2
0.514

View
CC1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

MAT-POS-4223bc15-11
0.514

View
O=C(CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)C1CC1

ANN-CHE-e1757302-1
0.514

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

DAR-DIA-0f2f46c9-10
0.510

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-2
0.510

View
CC(C)(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-2
0.510

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-15
0.509

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2COC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-7
0.509

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-2
0.509

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

DAR-DIA-0f2f46c9-5
0.505

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

DAR-DIA-0f2f46c9-4
0.505

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

DAR-DIA-0f2f46c9-6
0.505

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C(F)F)Cc2ccc(Cl)cc21

BRU-THA-98e973b9-1
0.505

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CF)Cc2ccc(Cl)cc21

BRU-THA-d60fe444-1
0.505

View
CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

BEN-DND-32596b04-2
0.505

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-1
0.505

View
CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-1981ceba-5
0.505

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ccc(F)s2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-2
0.505

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cnns2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-6
0.500

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

DAR-DIA-0f2f46c9-2
0.500

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

DAR-DIA-0f2f46c9-12
0.500

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

DAR-DIA-0f2f46c9-3
0.500

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

DAR-DIA-0f2f46c9-1
0.500

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCOC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-8
0.500

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCCC2O)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-9
0.500

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)[C@@H]2CCC[C@H]2O)Cc2ccc(Cl)cc21

MAT-POS-61f37a1a-2
0.500

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-17
0.500

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CC(O)C2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-7
0.500

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-3
0.500

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-3
0.500

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(F)CC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-9
0.500

View
CN(C1CC1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-20
0.500

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

MAT-POS-dd3ad2b5-3
0.500

View
CC(C)(C#N)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-3
0.495

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CN2CCC2)Cc2ccc(Cl)cc21

PET-UNK-af70882d-2
0.495

View
CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-17
0.495

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CCO)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-5
0.495

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-2
0.495

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

RAL-THA-ee48ba5f-5
0.495

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

BEN-DND-f2e727cd-6
0.495

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

ALP-POS-d054b76b-1
0.495

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

MAT-POS-dd3ad2b5-1
0.495

View
O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4
0.495

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

BEN-DND-f2e727cd-5
0.495

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Thu, 02 Sep 2021 09:49:08 +0000