Molecule Details

MAT-POS-1e5f28a7-1 View Submission
COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1
Molecular Properties
SMILES:
COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1
MW: 318.08
Fraction sp3: 0.19
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 68.29
cLogP: 2.94
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 23.7122950305224
IC50 (µM) - RapidFire: 17.0913969381816
Order Status
Shipped: 2020-08-26

beta-keto/anhydride

Ester

Dye 11

Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.672

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.672

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.672

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.672

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Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-18
0.672

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.638

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.614

View
Cc1ccncc1NC(=O)C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-19
0.597

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.597

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CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.595

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Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.573

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Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.551

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-3
0.550

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

TRY-UNI-9f475305-3
0.550

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Cc1ccncc1NC(=O)c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-21
0.542

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Cc1ccncc1NC(=O)c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-22
0.536

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.531

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.531

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Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-ddb41b15-1
0.527

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.524

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COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.517

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.512

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COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.500

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.500

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.500

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.500

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.493

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Cc1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

MAK-UNK-6ca90168-24
0.493

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Cc1ccncc1NC(=O)c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-20
0.489

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Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1

TRY-UNI-2eddb1ff-3
0.486

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Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-3
0.486

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.485

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.485

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.485

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Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-10
0.480

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Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-22
0.480

View
CC(C(=O)Nc1cnccc1C(F)(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-6
0.468

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.468

View
Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.467

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.466

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-11
0.463

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O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1

RYA-UNI-9b5114df-1
0.463

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.463

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Cc1ccncc1NC(=O)C(C)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-18
0.461

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.461

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.458

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.458

View
CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.456

View
Cc1ccncc1NC(=N)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-6
0.453

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.453

View
Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.452

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-10
0.451

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.450

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CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-5
0.450

View
Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.449

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.446

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.443

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.443

View
Cc1ccncc1NC(=O)c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-16
0.439

View
Cc1ccncc1NC(=O)c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-17
0.439

View
Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.437

View
Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.437

View
Cc1ccncc1NC(=O)c1ccc(Cl)cc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-15
0.434

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CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

BAR-COM-0f94fc3d-38
0.432

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-15
0.430

View
CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.429

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.427

View
Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-2
0.427

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COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.427

View
Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.425

View
CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.424

View
CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.423

View
CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.422

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.419

View
CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1

JAN-GHE-83b26c96-3
0.419

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.417

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.416

View
CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.415

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.413

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.413

View
CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.411

View
Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-8
0.411

View
Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1

EDG-MED-0da5ad92-20
0.409

View
CC(=O)Nc1cnccc1C(C)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-9
0.409

View
CC(=O)Nc1cnccc1-c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-8
0.409

View
Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.407

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1

DAN-RED-da448e80-9
0.405

View
Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.404

View
Cc1ccncc1NC(=O)Cc1cccc(OCc2cccc(Cl)c2)n1

RIT-AID-a492ba81-1
0.404

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.403

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.403

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.402

View
CC(=O)Nc1cnccc1-c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-7
0.400

View
Cc1ccncc1NC(=O)C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-4
0.400

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.400

View
Cc1ccncc1NC(=O)c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-14
0.400

View
Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.398

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.398

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.398

View
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.398

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Discussion:

Contributor: Matt Robinson, PostEra - Tue, 18 Aug 2020 15:02:41 +0000