Molecule Details

O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O
MW: 262.05
Fraction sp3: 0.08
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 62.22
cLogP: 2.62
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z1177713653
Enamine Extended REAL: s_22____7639312____7459856
Mcule: MCULE-9023437695
Activity Data
Average Inhibition @ 20 µM - Fluorescence: -1.541334
Average Inhibition @ 50 µM - Fluorescence: 23.34414
Average Inhibition @ 50 µM - RapidFire: 6.625
Relative Solubility @ 20 µM: 1.01
Relative Solubility @ 100 µM: 0.98
Order Status
Ordered: 2020-05-17
Synthesis Location: enamine
Shipped: 2020-06-24

catechol

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.629

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.578

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.465

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.463

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.449

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.406

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.403

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.403

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.394

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.394

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.394

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.392

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.391

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.389

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.388

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.387

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.384

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.380

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NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.377

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.373

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CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.369

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.365

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.364

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.364

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.364

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.362

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.362

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.361

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.358

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.358

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.355

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.355

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.354

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.354

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.354

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.351

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.351

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C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-1
0.351

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CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1

JAG-UCB-ef2c0e8e-6
0.351

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.350

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.350

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.347

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.346

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.345

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Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-80
0.343

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.343

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.342

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12

MAT-POS-f7918075-8
0.341

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.341

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.338

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.338

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Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.338

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.338

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.338

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O=C(Cc1cccc(Cl)c1)Nc1cccc2cn[nH]c12

EDJ-MED-c8e7a002-12
0.338

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.337

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.333

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.333

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8
0.329

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.329

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.329

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1

MIC-UNK-d935700b-2
0.329

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.329

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.329

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.329

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.326

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2

MAT-POS-14ad9fe9-1
0.326

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.325

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O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12

VLA-UCB-00f2c2b3-7
0.325

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.325

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O=C(Cc1cc(F)ccc1F)Nc1cnccc1O

MAR-TRE-7f7bb9f0-91
0.325

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.324

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.321

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-14
0.321

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.321

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-2
0.321

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.321

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.321

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O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-10
0.320

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.320

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.320

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.319

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.319

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.318

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.318

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.317

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.316

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.316

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

MAT-POS-9ff17035-3
0.315

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-3
0.313

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.313

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.312

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.312

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Cc1c(NC(=O)Cc2cccc(Cl)c2)cn[nH]c1=O

MIC-UNK-d935700b-1
0.312

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.312

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.312

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.312

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O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1

JAN-GHE-5a013bed-11
0.311

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.311

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MAT-POS-f7918075-4
0.310

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Discussion: