Molecule Details

NAU-LAT-a5c7d7cb-12 View Submission
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12
Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12
MW: 286.06
Fraction sp3: 0.07
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 59.29
cLogP: 2.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 93.8621436135832
Order Status
Ordered: 2020-09-29
Synthesis Location: enamine
Shipped: 2020-10-13

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
1.000

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.548

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.541

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.522

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.500

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.500

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.487

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.481

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.467

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.467

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.462

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

JAN-GHE-5a013bed-11
0.451

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.446

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.437

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.437

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.432

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.432

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

MIC-UNK-66895286-1
0.431

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

ALP-POS-0c2c77e1-1
0.425

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

MAT-POS-bb423b95-3
0.425

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.423

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.423

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12

EDJ-MED-c8e7a002-17
0.420

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.419

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Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.419

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.419

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.418

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.413

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.411

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.411

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

PET-UNK-8df914d1-3
0.408

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.407

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.407

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.407

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CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.407

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Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.405

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

JAN-GHE-5a013bed-10
0.405

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2cnnc12

EDJ-MED-c8e7a002-7
0.402

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2nnnc12

EDJ-MED-c8e7a002-8
0.402

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.400

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

EDG-MED-0da5ad92-21
0.400

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.400

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.400

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.400

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.400

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.400

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.400

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

EDG-MED-0da5ad92-17
0.397

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

ANN-UNI-98d2bf15-3
0.397

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.395

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.395

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.395

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Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-c8e7a002-4
0.393

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.391

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.390

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.390

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.390

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O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.388

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

SAM-UNK-2684b532-12
0.388

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COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.386

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

MIC-UNK-d935700b-2
0.386

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.386

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.385

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.385

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.383

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O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.383

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.383

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.383

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CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-4
0.382

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

TRY-UNI-714a760b-3
0.380

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

AGN-NEW-c7b24fe3-4
0.380

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

AGN-NEW-c7b24fe3-5
0.380

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

EDJ-MED-c8e7a002-12
0.378

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.378

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.378

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CN(C)c1ccc(N(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-3
0.378

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.375

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

AGN-NEW-c7b24fe3-1
0.375

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COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.375

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

MAK-UNK-6ca90168-23
0.375

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-a3de0cb1-10
0.374

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-1
0.373

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.373

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.373

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12

EDJ-MED-c8e7a002-14
0.373

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Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.372

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COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12

EDJ-MED-97c1bf5c-1
0.371

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.370

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

MIC-UNK-d935700b-1
0.370

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

SAM-UNK-2684b532-11
0.370

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

MAT-POS-bb423b95-5
0.370

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.369

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O=C(Cc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

MAT-POS-199e2e7c-2
0.369

View
O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.369

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.369

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

VLA-UCB-00f2c2b3-7
0.366

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

ALP-POS-95b75b4d-7
0.366

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.365

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.365

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.365

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Tue, 13 Oct 2020 09:41:27 +0000