Molecule Details

EDJ-MED-c8e7a002-3 View Submission
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1
MW: 315.08
Fraction sp3: 0.12
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 67.01
cLogP: 3.41
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8027184041
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 52.0493973733507
Order Status
Ordered: 2020-09-29
Synthesis Location: enamine
Shipped: 2020-10-28

O=C(Nc1c(Cl)ncn2c(O)nnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-1

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

EDJ-MED-c8e7a002-2
0.743

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

EDJ-MED-c8e7a002-10
0.658

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.488

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-1
0.482

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

EDJ-MED-c8e7a002-13
0.463

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

EDJ-MED-c8e7a002-14
0.463

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.453

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.453

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1

JAG-UCB-52b62a6f-12
0.447

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

EDJ-MED-c8e7a002-11
0.439

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

NAU-LAT-a5c7d7cb-10
0.439

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

JAN-GHE-5a013bed-11
0.434

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

MIC-UNK-d935700b-1
0.427

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.427

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COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-53907a1c-1
0.425

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

EDG-MED-0da5ad92-21
0.423

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COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.420

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

EDG-MED-0da5ad92-12
0.418

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COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.416

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

MIC-UNK-66895286-1
0.416

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COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.411

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COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.411

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

EDJ-MED-c8e7a002-5
0.411

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COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1

BEN-DND-1e24cf73-6
0.411

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.410

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

EDJ-MED-c8e7a002-6
0.409

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.405

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COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-6e43a462-3
0.402

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.402

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.400

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.398

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.397

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.396

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.396

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COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.396

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.395

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.395

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.393

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.393

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

JAN-GHE-5a013bed-10
0.392

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.392

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

MAT-POS-90fd5f68-6
0.391

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COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-39
0.391

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

EDJ-MED-7bb79bc5-1
0.391

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

EDJ-MED-c8e7a002-16
0.391

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.391

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.390

View
O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.390

View
O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.390

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

VLA-UCB-00f2c2b3-7
0.388

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.388

View
Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.388

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.388

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.388

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

EDG-MED-0da5ad92-13
0.388

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

EDJ-MED-49816e9b-2
0.388

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

JAG-UCB-a3ef7265-15
0.388

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.388

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.388

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.388

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.386

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.386

View
O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.386

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.385

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.385

View
O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.384

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

EDJ-MED-49816e9b-3
0.383

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

EDJ-MED-49816e9b-5
0.383

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-29385cc1-3
0.382

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-6
0.382

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.382

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.382

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.381

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.380

View
O=C(Cc1cccc(Cl)c1)Nc1ncns1

PET-UNK-158bee2a-4
0.380

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.380

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.379

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.379

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ncc12

RUB-POS-1325a9ea-13
0.379

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CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-7fb4f80a-1
0.379

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

PET-UNK-8df914d1-3
0.378

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.376

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2nccnc12

JIN-POS-6dc588a4-10
0.375

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

MIC-UNK-d935700b-2
0.375

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.375

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

EDJ-MED-c8e7a002-17
0.375

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

MAT-POS-199e2e7c-2
0.375

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Cc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

RUB-POS-1325a9ea-5
0.375

View
CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-13
0.374

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

EDG-MED-0da5ad92-18
0.373

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.372

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.372

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

JIN-POS-6dc588a4-19
0.372

View
Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-b24713dc-2
0.372

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

MAT-POS-bb423b95-6
0.372

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

JOH-UNI-6fede743-3
0.372

View
O=C(Cc1cccc(Cl)c1)Nc1noc2ccccc12

JIN-POS-6dc588a4-8
0.372

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCC(F)(F)F)ccc12

MAT-POS-90fd5f68-5
0.371

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.371

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.371

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Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 29 Sep 2020 12:44:12 +0000