Molecule Details

TRY-UNI-714a760b-19 View Submission
Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1
Molecular Properties
SMILES:
Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1
MW: 266.304
Fraction sp3: 0.13
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 91.8
cLogP: 2.0251
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Activity Data
IC50 (µM) - Fluorescence: 16.0655600611995
IC50 (µM) - RapidFire: 32.221063872769
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-08-05

aniline

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

View
Nc1cncnc1

AAR-POS-d2a4d1df-18

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

AAR-POS-0daf6b7e-10

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

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

TRY-UNI-714a760b-3
0.657

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

TRY-UNI-714a760b-20
0.606

View
Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.591

View
N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.573

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.573

View
N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.569

View
N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.568

View
Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.554

View
N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.532

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

TRY-UNI-714a760b-21
0.513

View
N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.507

View
N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.500

View
N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.483

View
CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.472

View
N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.461

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

PET-UNK-8df914d1-3
0.453

View
N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.435

View
N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.435

View
C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.434

View
Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.425

View
CC1COC(CO)CN1Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

MAK-UNK-748f8b7a-9
0.424

View
Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.421

View
Cc1c(N)cncc1NC(=O)CC1(c2cccc(Cl)c2)CCCCC1

WAR-XCH-72a8c209-2
0.420

View
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.412

View
Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.405

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

MIC-UNK-d935700b-1
0.395

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

TRY-UNI-714a760b-15
0.390

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.386

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

MAK-UNK-6ca90168-23
0.383

View
N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.379

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

TRY-UNI-2eddb1ff-1
0.378

View
N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.378

View
Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.372

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.366

View
Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.366

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.362

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.362

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.362

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.362

View
N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.362

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.362

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

ANN-UNI-98d2bf15-2
0.361

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.361

View
Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-3
0.360

View
Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-3
0.360

View
N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.360

View
Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-14
0.360

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

JAN-GHE-5a013bed-10
0.359

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.358

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.358

View
Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.358

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

RAL-THA-2d450e86-10
0.357

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

ADA-UCB-6c2cb422-1
0.357

View
N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.357

View
COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.356

View
N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.356

View
N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-17
0.356

View
N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-59
0.355

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

SAM-UNK-2684b532-13
0.354

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

ALP-POS-95b75b4d-8
0.354

View
Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.354

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

EDG-MED-0da5ad92-17
0.354

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

EDJ-MED-e58735b6-3
0.353

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

PET-UNK-c9c1e0d8-1
0.353

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

MAT-POS-c20a539d-6
0.352

View
Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.352

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

MAT-POS-29385cc1-3
0.352

View
Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.351

View
Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.349

View
Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-29385cc1-4
0.348

View
Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.346

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

JAN-GHE-83b26c96-14
0.345

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

ALP-POS-95b75b4d-3
0.345

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

DAR-DIA-0cde14eb-76
0.345

View
Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.345

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

RUB-POS-1325a9ea-5
0.345

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

ALP-POS-95b75b4d-7
0.341

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

RAL-THA-2d450e86-31
0.341

View
Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.341

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

MAT-POS-f7918075-4
0.341

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCO2

EDJ-MED-a364e151-2
0.341

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

MIC-UNK-8971c93c-1
0.341

View
CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.341

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.341

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

MAT-POS-c20a539d-1
0.341

View
CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-4
0.341

View
Cc1c(NS(C)(=O)=O)ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-8feb6e35-1
0.341

View
CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.341

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.338

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

EDG-MED-0da5ad92-21
0.338

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

ANN-UNI-98d2bf15-3
0.337

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

JOH-UNI-abfda500-5
0.337

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

AGN-NEW-c7b24fe3-4
0.337

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

DAR-DIA-0cde14eb-78
0.337

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

DAR-DIA-0cde14eb-79
0.337

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12

MIC-UNK-51049f1a-6
0.337

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

MAT-POS-bb423b95-1
0.337

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

EDJ-MED-6ab52e52-1
0.337

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12

MIC-UNK-50cce87d-2
0.337

View
Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14
0.337

View

Discussion:

Contributor: Tryfon Zarganis - Tzitzikas, University of Oxford, TDI MedChem - Tue, 17 Mar 2020 18:14:15 +0000