Molecule Details

Cc1ccncc1NC(=O)CC(C)C(C)C
Enamine Mcule Assayed
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)CC(C)C(C)C
MW: 220.16
Fraction sp3: 0.54
HBA: 2
HBD: 1
Rotatable Bonds: 4
TPSA: 41.99
cLogP: 3.01
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z1129289653
Enamine Extended REAL: s_22____3391102____3020648
Mcule: MCULE-6489243397
Activity Data
IC50 (µM) - Fluorescence: 99.03
Trypsin IC50 (µM): 99.0
Average Inhibition @ 20 µM - Fluorescence: -5.577855
Average Inhibition @ 50 µM - Fluorescence: 29.180818
Average Inhibition @ 50 µM - RapidFire: 6.99418805808899
Relative Solubility @ 20 µM: 1.0
Relative Solubility @ 100 µM: 1.0
Order Status
Ordered: 2020-05-17
Synthesis Location: enamine
Shipped: 2020-06-16
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.607

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.600

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.566

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.544

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.542

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.542

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.536

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.517

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

ERI-UCB-5b47150d-1
0.509

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

MAT-POS-590ac91e-1
0.509

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

MAT-POS-590ac91e-2
0.509

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.508

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.508

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.508

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.508

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.500

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.500

View
Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.500

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.492

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.492

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.492

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.492

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.492

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.492

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.492

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.492

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.492

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.492

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.492

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.491

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

PET-SGC-d5b502b1-1
0.486

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

WIL-WAB-6ef46ddb-1
0.486

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.484

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.484

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.484

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.484

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

MAT-POS-590ac91e-13
0.483

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

BEN-DND-93268d01-8
0.476

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.476

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.476

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.476

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.475

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.475

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.475

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

MAT-POS-590ac91e-16
0.475

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

MAT-POS-5d20d11c-1
0.475

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

MAK-UNK-f203cb68-3
0.472

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.469

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.469

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.469

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.469

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Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.469

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.469

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Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.464

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.462

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Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

MAK-UNK-372b0df5-3
0.462

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.462

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.459

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.458

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.457

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.455

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.455

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Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.451

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Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.448

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.448

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.446

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

WIL-MOD-03b86a88-3
0.444

View
Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.443

View
Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.443

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.443

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.443

View
Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.441

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.441

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.441

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.441

View
Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.441

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.441

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.441

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Cc1cc(C)c2nc(C(=O)NCC(=O)Nc3cnccc3C)sc2c1

GAB-REV-70cc3ca5-14
0.440

View
Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.438

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.438

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

RAL-THA-6b94ceba-13
0.437

View
Cc1ccncc1NC(=O)Cc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-62
0.437

View
Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-63
0.437

View
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.436

View
Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.435

View
Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.435

View
CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.432

View
Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.431

View
Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.431

View
Cc1ccncc1NC(=O)CCSCC(NC=O)S(C)(=O)=O

MAK-UNK-372b0df5-2
0.431

View
Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.431

View
Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.429

View
Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.429

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

MAT-POS-c9973a83-1
0.429

View
Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.429

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.429

View
Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.429

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

RAL-THA-6b94ceba-6
0.429

View
Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.429

View
Cc1ccncc1NC(=O)CC(C)C(F)F

0.795

View
Cc1ccncc1NC(=O)CC(CC(=O)Nc1cnccc1C)C(C)C

0.789

View
Cc1ccncc1NC(=O)CC(C)C

0.784

View
Cc1ccncc1NC(=O)CC(C)CC(=O)Nc1cnccc1C

0.784

View
Cc1ccncc1NC(=O)C[C@H](N)C(C)C

0.769

View
Cc1ccncc1NC(=O)CC(N)C(C)C

0.769

View
Cc1ccncc1NC(=O)CC(O)C(C)C

0.750

View
Cc1ccncc1NC(=O)CC(C)N

0.744

View
Cc1ccncc1NC(=O)C[C@@H](C)N

0.744

View
Cc1ccncc1NC(=O)C[C@H](C)N

0.744

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CCC(CC(=O)Nc1cnccc1C)C(C)C

0.732

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CCC(C)CC(=O)Nc1cnccc1C

0.725

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COC(C)CC(=O)Nc1cnccc1C

0.725

View
Cc1ccncc1NC(=O)CC(O)CC(=O)Nc1cnccc1C

0.718

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

0.714

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Cc1ccncc1NC(=O)CC(C)CC(C)C

0.707

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CSC(C)CC(=O)Nc1cnccc1C

0.707

View
Cc1ccncc1NC(=O)CC(C)c1ccncc1

0.707

View
Cc1ccncc1NC(=O)CC(C)CN

0.707

View
CCC(CC)CC(=O)Nc1cnccc1C

0.700

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

0.698

View
Cc1ccncc1NC(=O)CCC(C)CC(=O)Nc1cnccc1C

0.690

View
Cc1ccncc1NC(=O)CC(C)CC(C)(C)C

0.690

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CCCC(C)CC(=O)Nc1cnccc1C

0.690

View
Cc1ccncc1NC(=O)CC(C)CC(=O)O

0.690

View
CCOC(CC(=O)Nc1cnccc1C)C(C)C

0.682

View
Cc1ccncc1NC(=O)CC(C)c1ccccc1

0.674

View
Cc1ccncc1NC(=O)CC(C)C1CC1

0.674

View
Cc1ccncc1NC(=O)CC(C)c1ccc(C(C)C)cc1

0.674

View
Cc1ccc(C(C)CC(=O)Nc2cnccc2C)cc1

0.674

View
COCC(C)CC(=O)Nc1cnccc1C

0.674

View
COC(=O)C(C)CC(=O)Nc1cnccc1C

0.674

View
Cc1ccncc1NC(=O)C[C@@H](N)CC(C)C

0.674

View
CCCC(CCC)CC(=O)Nc1cnccc1C

0.667

View
CCC(O)CC(=O)Nc1cnccc1C

0.667

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

0.667

View
COC(=O)CC(C)CC(=O)Nc1cnccc1C

0.659

View
Cc1ccncc1NC(=O)CC(C)c1ccccc1C

0.659

View
Cc1ccncc1NC(=O)CCC(C)C

0.659

View
Cc1ccncc1NC(=O)CNC(C)C

0.659

View
Cc1ccncc1NC(=O)CN

0.658

View
Cc1ccncc1NC(=O)CCl

0.658

View
Cc1ccncc1NC(=O)CC(c1ccccc1)c1ccccc1

0.651

View
Cc1ccncc1NC(=O)CC(O)C(Cl)(Cl)Cl

0.651

View
Cc1ccncc1NC(=O)CC(C1CC1)C1CC1

0.651

View
Cc1ccncc1NC(=O)CC(O)CN

0.651

View
Cc1ccncc1NC(=O)CC(N)C(C)(C)C

0.651

View
Cc1ccncc1NC(=O)C[C@@H](N)C(C)(C)C

0.651

View
Cc1ccncc1NC(=O)CC(C)c1ccc(F)cc1

0.644

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

0.644

View
CCCCCC(C)CC(=O)Nc1cnccc1C

0.644

View
Cc1ccncc1NC(=O)CC(C)n1ccnc1

0.644

View
Cc1ccncc1NC(=O)C[C@@H](CN)CC(C)C

0.644

View
Cc1ccncc1NC(=O)CSC(C)C

0.643

View
Cc1ccncc1NC(=O)CN(C)C(C)C

0.643

View
Cc1ccncc1NC(=O)COC(C)C

0.643

View
CCC(C(=O)Nc1cnccc1C)C(C)C

0.643

View
Cc1ccncc1NC(=O)CCCCC(=O)Nc1cnccc1C

0.641

View
Cc1ccncc1NC(=O)CO

0.641

View
Cc1ccncc1NC(=O)CCCC(=O)Nc1cnccc1C

0.641

View
COCC(=O)Nc1cnccc1C

0.641

View
Cc1ccncc1NC(=O)CC(CC(=O)Nc1cnccc1C)c1ccc(Cl)cc1

0.636

View
Cc1ccncc1NC(=O)CC(O)CN(C)C

0.636

View
CCCC(CC)CC(=O)Nc1cnccc1C

0.636

View
CCCC(O)CC(=O)Nc1cnccc1C

0.636

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

0.636

View
Cc1ccncc1NC(=O)CS(C)(=O)=O

0.634

View
Cc1cnccc1CC(=O)Nc1cnccc1C

0.634

View
Cc1cc(C)n(C(C)CC(=O)Nc2cnccc2C)n1

0.630

View
Cc1ccncc1NC(=O)CC(C)C1CCCCC1

0.630

View
CCCCCCC(C)CC(=O)Nc1cnccc1C

0.630

View
CCc1ccc(C(C)CC(=O)Nc2cnccc2C)cc1

0.630

View
Cc1ccncc1NC(=O)CC(C)c1ccco1

0.630

View
Cc1ccncc1NC(=O)CC(C)Cc1ccc(Cl)cc1

0.630

View
Cc1ccncc1NC(=O)CC(C)n1cccn1

0.630

View
Cc1ccncc1NC(=O)CCCC(C)C

0.628

View
Cc1ccncc1NC(=O)CS(=O)(=O)C(C)C

0.628

View
Cc1cnccc1NC(=O)CC(C)C(F)F

0.628

View
Cc1ccncc1NC(=O)CCNC(C)C

0.628

View
Cc1ccncc1NC(=O)CCC(C)N

0.628

View
Cc1ccncc1NC(=O)CNCC(C)C

0.628

View
Cc1ccncc1NC(=O)CCCCCC(=O)Nc1cnccc1C

0.625

View
Cc1ccncc1NC(=O)CCCCCCC(=O)Nc1cnccc1C

0.625

View
Cc1ccncc1NC(=O)CSCC(=O)Nc1cnccc1C

0.625

View
Cc1ccncc1NC(=O)COCC(=O)Nc1cnccc1C

0.625

View
Cc1ccncc1NC(=O)CCCCCCCC(=O)Nc1cnccc1C

0.625

View
Cc1ccncc1NC(=O)CN(C)C

0.625

View
Cc1ccncc1NC(=O)Cc1ccc(CC(=O)Nc2cnccc2C)cc1

0.625

View
Cc1ccncc1NC(=O)C(C)C(C)C

0.625

View
CNCC(=O)Nc1cnccc1C

0.625

View
Cc1ccncc1NC(=O)CCNC(=O)CC(C)C

0.622

View
CCC(CC(=O)Nc1cnccc1C)c1ccccc1

0.622

View
C=CC(CC)CC(=O)Nc1cnccc1C

0.622

View
CCC(CC(=O)Nc1cnccc1C)c1ccc(C)cc1

0.622

View
Cc1ccncc1NC(=O)CC(CC(C)(C)C)C(=O)Nc1cnccc1C

0.622

View
Cc1ccncc1NC(=O)Nc1ccc(NC(=O)CC(C)C)cc1

0.622

View
Cc1ccncc1NC(=O)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1

0.622

View
Cc1ccncc1NC(=O)CC(N)C1CC1

0.622

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

0.622

View
COC(CN)CC(=O)Nc1cnccc1C

0.622

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

0.200

View
CCC(CC)CC(=O)Nc1cccnc1C

0.191

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COC(C)(C)CC(=O)Nc1cnccc1C

0.188

View
CCN(CC)C(=O)CCCC(=O)Nc1cnccc1C

0.184

View
CC1(C)C(C(=O)Nc2cccnc2)C1(C)C

0.175

View
CC(C)CCC(=O)Nc1cccnc1

0.167

View
CC(=O)CCCC(=O)Nc1cnccc1C

0.153

View
CC(CC(=O)Nc1cccnc1)C(C)(C)C

0.133

View
CCC(C)C(C)C(=O)Nc1cnccc1CO

0.133

View
Cc1ccncc1N(C)C(=O)CC1(C)CC1

0.128

View
CC1(C)C[C@@H]1C(=O)Nc1cnccc1CO

0.124

View
O=C(CC1CC1)Nc1cnccc1CO

0.121

View
Cc1ccncc1NC(=O)CCC1CCCC1

0.101

View
C(NC1=C(C)C=CN=C1)(=O)CC(CC)C

0.939

View
C(NC1=C(C)C=CN=C1)(=O)CC1CC1

0.929

View
C(NC1=C(C)C=CN=C1)(=O)CCC(C)C

0.920

View
C(NC1=C(C)C=CN=C1)(=O)CC(C)C

0.890

View
C(NC1=C(C)C=CN=C1)(=O)CC1CCCC1

0.873

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