Molecule Details

O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1
MW: 308.768
Fraction sp3: 0.0
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 41.99
cLogP: 4.6543
Covalent Warhead:
Covalent Fragment:
Source
MolPort: MolPort-047-479-862
Activity Data
IC50 (µM) - Fluorescence: 39.068781630213
Trypsin IC50 (µM): 99.0
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-05-20

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

View
NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

View

NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.701

View
O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.618

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.569

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.548

View
O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.456

View
NS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2cccnc2)c1

CHR-SOS-7098f804-17
0.425

View
O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.423

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

EDG-MED-0da5ad92-2
0.423

View
CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.410

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.406

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.400

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.400

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.400

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.400

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.400

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.397

View
O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.397

View
O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.395

View
O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.392

View
O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.391

View
O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.391

View
O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.389

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl

MAR-TRE-2fd8122f-85
0.388

View
O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.386

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.384

View
O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.384

View
O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.382

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.380

View
C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.380

View
CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.380

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.379

View
Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.375

View
O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.375

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.375

View
CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.373

View
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-70
0.371

View
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.370

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.370

View
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.370

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

MAR-TRE-67513f76-81
0.365

View
O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.365

View
Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.365

View
O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.365

View
O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-21
0.365

View
CC(C(=O)Nc1cccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O

KEI-TRE-d5e2018a-47
0.365

View
CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O

MAR-TRE-2fd8122f-73
0.364

View
O=C(Nc1cccnc1)Oc1cc(O)cc(Cl)c1

AGN-NEW-891393a6-2
0.364

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

MAR-TRE-f6f5f473-29
0.361

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

KEI-TRE-d5e2018a-28
0.361

View
O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.361

View
Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.360

View
O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.360

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

MAK-UNK-ca11b4f7-3
0.359

View
C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.359

View
O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.359

View
CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-12
0.357

View
N=C(N)CCN(C(=O)Nc1cccnc1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-2
0.357

View
CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-19
0.357

View
O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.356

View
N=C(Nc1cccnc1)Nc1csc(Cl)c1

ISA-SCH-8e98219b-4
0.356

View
CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.354

View
COc1cc(Cl)cc(OC(=O)Nc2cccnc2)c1

AGN-NEW-891393a6-1
0.354

View
O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.354

View
CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.354

View
O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1

ASH-UNK-40b46b30-9
0.354

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.352

View
O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.352

View
CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.352

View
O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.351

View
O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.351

View
COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.351

View
CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.350

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

MAT-POS-bb423b95-3
0.349

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

ALP-POS-0c2c77e1-1
0.349

View
O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.349

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.349

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.348

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.348

View
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.348

View
O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-04c86cea-53
0.348

View
O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.347

View
N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.346

View
O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.346

View
O=C(Nc1cccnc1)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(-c2ccccc2)c1

ALP-POS-ddb41b15-5
0.346

View
CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.346

View
CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.346

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.345

View
CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.345

View
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.344

View
N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.342

View
O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1

JAN-GHE-4287bd1a-9
0.342

View
O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.342

View
N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.341

View
O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.341

View
O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.341

View
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-91
0.341

View
CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.341

View
N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.340

View
O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.338

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.338

View

Discussion: