Molecule Details

COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1
Assayed
Molecular Properties
SMILES:
COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1
MW: 405.12
Fraction sp3: 0.13
HBA: 3
HBD: 2
Rotatable Bonds: 6
TPSA: 67.01
cLogP: 4.67
Covalent Warhead:
Covalent Fragment:
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2020-07-12
Synthesis Location: wuxi
Shipped: 2020-08-19

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

EDJ-MED-c8e7a002-11
0.379

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.370

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

EDJ-MED-c8e7a002-2
0.364

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

EDJ-MED-c8e7a002-16
0.354

View
Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.353

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

EDJ-MED-c8e7a002-1
0.353

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.351

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.340

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

EDJ-MED-c8e7a002-9
0.340

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

JAN-GHE-5a013bed-3
0.340

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

EDJ-MED-00c1612e-1
0.340

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

PET-UNK-8df914d1-1
0.340

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.337

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.337

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.333

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

MAT-POS-e1b5ac6b-1
0.330

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.327

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.326

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O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.325

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

JAN-GHE-5a013bed-1
0.323

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

EDJ-MED-c8e7a002-6
0.317

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.316

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

EDJ-MED-49816e9b-5
0.316

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COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.316

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.315

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

MAT-POS-bb423b95-5
0.313

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

MIC-UNK-66895286-1
0.312

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

EDG-MED-0da5ad92-2
0.312

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

JAN-GHE-5a013bed-11
0.312

View
O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.312

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.311

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

VLA-UCB-00f2c2b3-7
0.310

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O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.310

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

EDJ-MED-c8e7a002-12
0.307

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COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5
0.306

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.305

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.305

View
O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.305

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

EDG-MED-0da5ad92-21
0.305

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.305

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.304

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

EDJ-MED-50fe53e8-2
0.304

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.304

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

EDJ-MED-c8e7a002-13
0.304

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.304

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

EDJ-MED-49816e9b-3
0.302

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

EDG-MED-0da5ad92-12
0.302

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

JAN-GHE-5a013bed-7
0.301

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

NAU-LAT-e1818702-10
0.301

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

MAT-POS-199e2e7c-2
0.301

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.301

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COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-4
0.300

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.299

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.299

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

PET-UNK-8df914d1-3
0.299

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.299

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

MAT-POS-f7918075-4
0.298

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

MIC-UNK-8971c93c-1
0.298

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.298

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.298

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccnc(Br)c12

EDJ-MED-c8e7a002-15
0.298

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.297

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

EDG-MED-0da5ad92-18
0.296

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.296

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.295

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.294

View
O=C(Cc1cccc(Cl)c1)Cn1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-2
0.294

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.293

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.293

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.293

View
CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.292

View
CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.292

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

JAG-UCB-a3ef7265-15
0.292

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.292

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

EDJ-MED-49816e9b-2
0.292

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.292

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

EDG-MED-0da5ad92-13
0.292

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.292

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

ALP-POS-0c2c77e1-1
0.291

View
COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.291

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

MAT-POS-bb423b95-3
0.291

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

EDJ-MED-c8e7a002-14
0.291

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

JAN-GHE-5a013bed-6
0.290

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.290

View
COc1cccc(CC(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-9d18ae8c-19
0.290

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.289

View
Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.289

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.288

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

EDJ-MED-c8e7a002-8
0.288

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

SAM-UNK-2684b532-12
0.287

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.287

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

SAM-UNK-2684b532-11
0.287

View
O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.287

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2

MAT-POS-14ad9fe9-1
0.287

View
CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.286

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

MAT-POS-f7918075-8
0.286

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)c2cccc(Cl)c2)c1

ALP-POS-fc6c627f-1
0.285

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

EDJ-MED-c8e7a002-5
0.284

View
COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.284

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.284

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Discussion: