Molecule Details

MAT-POS-500f4700-2 View Submission
O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21
MW: 360.05
Fraction sp3: 0.18
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 58.43
cLogP: 4.18
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 1.9797214324808
Order Status
Shipped: 2021-06-15

O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
1.000

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-7
0.787

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.699

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-2
0.573

View
O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.551

View
O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.533

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-4
0.521

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.516

View
O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.505

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.505

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.489

View
O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21

EDJ-MED-827e7cb4-7
0.489

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.489

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.489

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.489

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.489

View
O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-ee742daa-2
0.484

View
O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.484

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-11
0.474

View
O=C(Nc1cncc2ccncc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-4
0.474

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-2
0.469

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-3
0.469

View
O=C(Nc1cncc2c1CNCC2)C1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-1
0.469

View
O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9
0.468

View
O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.468

View
CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-b701bd13-1
0.460

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-ec6d90b7-5
0.459

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-5
0.459

View
O=C(Nc1cncc2ccc(F)cc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-6
0.459

View
O=C(NC1=COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-edda7d6f-1
0.458

View
O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-6
0.454

View
CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-b701bd13-2
0.446

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-1
0.440

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.439

View
CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-6
0.436

View
N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-7
0.431

View
O=C(NC1CNCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-89eb723b-1
0.429

View
NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-82cf4849-10
0.427

View
COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.427

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

MAT-POS-96f51285-6
0.427

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-2
0.427

View
COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.427

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALP-UNI-8d415491-5
0.427

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12

BEN-DND-02317c5c-1
0.427

View
O=C(NC1COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-03f0d021-1
0.424

View
O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-ba2aea69-1
0.414

View
O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-1
0.414

View
O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.406

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.396

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2
0.381

View
CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.379

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-10
0.375

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-UNI-ba800595-2
0.375

View
O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.356

View
CCSc1cccc(CC(=O)Nc2cnc3ccccn23)c1

CAR-UNK-140e3209-1
0.337

View
Cc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-5
0.336

View
Cc1ccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n2c1

MAT-POS-51833a24-2
0.333

View
Cc1cccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc12

MAT-POS-51833a24-4
0.330

View
COc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-6
0.324

View
O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.324

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.318

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

EDJ-MED-92e193ae-1
0.318

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

EDJ-MED-92e193ae-2
0.318

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.318

View
Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C

JUL-TUD-06b2044f-3
0.314

View
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.314

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.312

View
O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.312

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.312

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-9
0.312

View
O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.312

View
O=C(Nc1ncc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-6
0.311

View
COc1ccc2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)n2c1

EDJ-MED-827e7cb4-8
0.310

View
Cn1ncc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-4
0.309

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

VLA-UNK-8e76d113-2
0.306

View
O=C(Nc1cncc2cnsc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-10
0.303

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2ncc3ccccn23)C1

BEN-DND-a02b439d-4
0.296

View
O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.294

View
O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-11
0.294

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALP-POS-fe871b40-16
0.294

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

MIC-UNK-8758c41d-3
0.294

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

VLA-UNK-56836b69-1
0.294

View
O=C(Nc1cncc2sncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-12
0.291

View
O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-7f7e354d-2
0.288

View
CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.284

View
O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-1
0.283

View
O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.283

View
O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1

MAR-TRE-92684b97-61
0.283

View
O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-3
0.282

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

ALP-POS-fe871b40-6
0.279

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

ROB-UNI-611831f5-2
0.279

View
Cc1cccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n12

MAT-POS-51833a24-3
0.279

View
O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-3
0.277

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

VLA-UNK-8e76d113-1
0.276

View
CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1

MAT-POS-86c60949-2
0.276

View
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

BEN-DND-d1eb1f41-10
0.276

View
Cc1nc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-5
0.274

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

ALP-UNI-ba800595-1
0.273

View
[O-][S+](Cc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

MIC-UNK-5b1ead09-5
0.270

View
O=C(Nc1cncn1-c1ccccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-1
0.270

View

Discussion:

Contributor: Matt Robinson, PostEra - Thu, 10 Jun 2021 14:44:28 +0000