Molecule Details

PEI-IMP-3d837503-1 View Submission
CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1
Molecular Properties
SMILES:
CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1
MW: 324.11
Fraction sp3: 0.4
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 66.92
cLogP: 1.07
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 29.9824057636429
Order Status
Shipped: 2021-07-28

Activated double bonds (2)

aliphatic ester, not lactones

Ester

Hetero_hetero

O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9

View

C=CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-3
0.459

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.453

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.446

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.446

View
C#CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-4
0.424

View
O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.406

View
Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)sc1S(N)(=O)=O

JAR-KUA-41bd5a3d-4
0.400

View
CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.394

View
O=S(=O)(c1ccccc1)N1CCN(CC2CO2)CC1

PEI-IMP-3d837503-5
0.391

View
O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.356

View
O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1

SIM-SYN-a98e6a07-1
0.352

View
CC(=O)N1CCCC1COCC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

SCO-CSI-071a6f1c-1
0.344

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.343

View
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.342

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-LAB-efb042c5-5
0.333

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27
0.333

View
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.333

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
0.333

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.333

View
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.325

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

BEN-DND-7e92b6ca-7
0.322

View
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-19
0.319

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.311

View
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1

MAT-POS-b5746674-57
0.309

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.308

View
CC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-5c762fbe-1
0.307

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-6435e6c2-5
0.306

View
O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-57
0.304

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-56
0.304

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.303

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-2
0.302

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.298

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1

SAD-SAT-2fd372d1-9
0.296

View
O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-4
0.294

View
COC(=O)C1CCN(S(=O)(=O)c2ccc(CSc3nnc(C4CCN(S(=O)(=O)c5ccccc5)CC4)o3)cc2)CC1

HIR-FOR-a67ea703-1
0.294

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.293

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.293

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1

SAD-SAT-b55127ae-5
0.293

View
O=C(COCC1CCCN1CC(=O)N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

SCO-CSI-e56d7cb6-1
0.288

View
CC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

SAD-SAT-bc31ec01-9
0.288

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAR-TRE-6a44bbf2-26
0.286

View
CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.286

View
CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.286

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-7c9d1431-8
0.286

View
CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.286

View
O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.284

View
CC1=CC=C1c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

BAP-BUY-55f8bcae-1
0.284

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-dff87f5e-3
0.284

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

AAR-POS-d2a4d1df-44
0.284

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1

MAR-LAB-ff9967db-22
0.281

View
O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

JAR-IMP-ed466bb3-4
0.281

View
Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cn1

MAR-TRE-3e4e6814-23
0.281

View
COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.280

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.280

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

KAY-MCD-d0fe5261-1
0.280

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

MAR-TRE-6a44bbf2-58
0.280

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

DRR-IMP-dff87f5e-1
0.280

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

DRR-IMP-dff87f5e-7
0.280

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.278

View
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.278

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.276

View
O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

CLI-UNI-032f7715-4
0.275

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1

SIM-SYN-3099a863-3
0.275

View
CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.274

View
COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1

ANT-OPE-7824651a-1
0.274

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

AAR-POS-d2a4d1df-23
0.273

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-10
0.273

View
CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.273

View
O=C(CF)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-50ec7d1f-1
0.273

View
C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-5
0.273

View
C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.273

View
Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)no1

NAU-LAT-f723e322-6
0.273

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

LON-WEI-8f408cad-4
0.273

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAR-TRE-6a44bbf2-18
0.273

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.272

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.272

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.272

View
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CF)CC2)c1

KEN-MCD-6084b33e-1
0.272

View
COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccccc2)CC3)c1

MAT-POS-b5746674-29
0.270

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.269

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

MAK-UNK-7c9d1431-6
0.269

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.269

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.269

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.269

View
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.267

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.267

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

DRR-IMP-dff87f5e-8
0.266

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

TAT-ENA-80bfd3e5-25
0.265

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

MAK-UNK-7c9d1431-4
0.265

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.265

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.265

View
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.264

View
CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.264

View
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.264

View
O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89
0.263

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-2
0.263

View
CCOC(=O)C1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1

MAR-TRE-fd17a9b8-64
0.261

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.261

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-7
0.261

View
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.261

View

Discussion:

Contributor: Peihao Zhao, Imperial College London - Wed, 14 Jul 2021 00:02:30 +0000