Molecule Details

O=C(Cc1cncc2ccccc12)Nc1ccccc1
3-aminopyridine-like Assayed Check Availability on Manifold
View on Fragalysis x2563
Molecular Properties
SMILES:
O=C(Cc1cncc2ccccc12)Nc1ccccc1
MW: 262.312
Fraction sp3: 0.06
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 41.99
cLogP: 3.416
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: s_22____57709____11968302
Enamine Extended REAL: s_22____57709____11968302
MolPort: MolPort-047-338-957
Activity Data
IC50 (µM) - Fluorescence: 57.4696696866732
IC50 (µM) - RapidFire: 45.0774692062389
Trypsin IC50 (µM): 99.0
pIC50 (µM) - Fluorescence 4.24056129901503
Average Inhibition @ 20 µM - Fluorescence: 31.64337
Average Inhibition @ 50 µM - Fluorescence: 57.79387
Average Inhibition @ 20 µM - RapidFire: 27.82
Average Inhibition @ 50 µM - RapidFire: 62.475
Relative Solubility @ 20 µM: 1.0
Relative Solubility @ 100 µM: 0.98
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-17

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.642

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.573

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.551

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-3
0.537

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-8
0.532

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.524

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COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1

MAT-POS-6344a35d-1
0.512

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.506

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.500

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-7
0.494

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.494

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-6
0.483

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.477

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-11
0.472

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.432

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.427

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.420

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CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-3
0.419

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.414

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.412

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.390

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CN(C)CCCN(Cc1cccs1)C(=O)Cc1cncc2ccccc12

ALP-POS-64a710fa-2
0.381

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CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1

NAU-LAT-a5c7d7cb-5
0.381

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.380

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.380

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O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21

DAR-DIA-53551c05-6
0.378

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.377

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.377

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N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.375

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.375

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-6
0.372

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1

PET-UNK-1901c25b-1
0.368

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.367

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.367

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.367

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N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.365

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.365

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.365

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.364

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.364

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.364

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.364

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.364

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.364

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O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.364

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.364

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.361

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.361

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.359

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O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.359

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O=C(Cc1cccc(Cl)c1CO)Nc1cncc2ccccc12

MAK-UNK-c749d764-32
0.358

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O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1

NAU-LAT-a5c7d7cb-4
0.356

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.356

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.355

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.354

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1

ALP-POS-64a710fa-1
0.352

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

PET-UNK-55f647aa-2
0.352

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.349

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)nc1

PET-UNK-55f647aa-1
0.348

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CN(C=O)CC(=O)Nc1cncc2ccccc12

MAK-UNK-919546f0-5
0.347

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.346

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.346

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.346

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.345

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.345

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C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.341

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.341

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.338

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.338

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.337

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.333

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.333

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.333

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.330

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.330

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CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.330

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.329

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.329

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O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-47
0.326

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NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.326

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O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-13
0.326

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.326

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.325

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.324

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.324

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O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-3
0.322

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O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-4
0.322

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.322

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-5
0.322

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O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.319

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O=C(Cc1cc(Cl)cc(CNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-3
0.319

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CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.318

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-12
0.318

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-ffc90da7-2
0.318

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O=C(CC1CCCC(C(F)F)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-8
0.318

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O=C(Nc1cncc2ccccc12)N(Cc1ccccc1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-1
0.315

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N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-59
0.315

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.315

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-53
0.314

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O=C(CC1CCCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-26
0.314

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Discussion: