Molecule Details

SIM-SYN-f15aaa3a-1 View Submission
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
piperazine-chloroacetamide Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
MW: 328.843
Fraction sp3: 0.32
HBA: 2
HBD: 0
Rotatable Bonds: 4
TPSA: 23.55
cLogP: 3.159
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-18364
Enamine SCR: Z199040704
Enamine REAL: Z57821431
Enamine Extended REAL: m_270062____7594714____8147258
Mcule: MCULE-7174766340
MolPort: MolPort-000-151-305
Activity Data
IC50 (µM) - Fluorescence: 1.9753874756434
IC50 (µM) - RapidFire: 0.385836738298307
Trypsin IC50 (µM): 99.0
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: 2020-05-07

Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2

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O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1

JON-MCD-47e58de1-1

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.816

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.800

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.800

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1

GIA-UNK-7337c2f3-10
0.784

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

GIA-UNK-7337c2f3-12
0.755

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.750

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.736

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.736

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(F)c2)CC1

GIA-UNK-7337c2f3-5
0.722

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.722

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1

GIA-UNK-7337c2f3-11
0.684

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.672

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N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.672

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc3ccccc3c2)CC1

GIA-UNK-7337c2f3-15
0.661

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.655

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.655

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Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1

GIA-UNK-7337c2f3-9
0.632

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

MED-COV-4280ac29-6
0.604

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

MAK-UNK-6ca90168-12
0.600

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.574

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

GIA-UNK-20b63697-7
0.564

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(-c3ccccc3)on2)CC1

GIA-UNK-7337c2f3-14
0.554

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.552

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O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.550

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.541

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

GIA-UNK-20b63697-1
0.534

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.517

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.516

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.508

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O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-8
0.508

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.508

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COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.500

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O=C(CCl)N1CCN(C(c2cccc(F)c2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-4
0.500

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.492

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.492

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.492

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.482

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

MED-COV-4280ac29-21
0.474

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.472

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

MAK-UNK-987948f6-2
0.472

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.472

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.471

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.467

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.466

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.464

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O=C(CCl)N1CCN([C@@H](c2cccc(Cl)c2)c2ccc(Cl)s2)CC1

SEA-TRI-8222e606-1
0.463

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Cc1cccc(C(c2ccc(C)s2)N2CCN(C(=O)CCl)CC2)c1

WAL-WAB-df110a02-2
0.456

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2ccc(Br)s2)CC1

PAU-WEI-3e86dfd8-2
0.456

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.456

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.452

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O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.449

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Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2
0.449

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Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1

SEA-TRI-2c7f3de8-1
0.449

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

SAD-SAT-1b030f84-9
0.439

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

MAK-UNK-7c9d1431-9
0.439

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

MAR-TRE-6a44bbf2-21
0.439

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O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.437

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O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.431

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.426

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.417

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

AHN-SAT-de2502ba-14
0.417

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

SAD-SAT-65574d3f-1
0.417

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.417

View
N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-4
0.413

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.410

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.407

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.406

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.406

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.406

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NC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-11
0.404

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

MAK-UNK-7c9d1431-27
0.403

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.403

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.403

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.400

View
O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1

GIA-UNK-c4371e97-1
0.397

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.397

View
O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.397

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.397

View
O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.397

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.393

View
O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.393

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.393

View
O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.393

View
O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.393

View
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.391

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.391

View
O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.391

View
O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.390

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.390

View
Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.390

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

SAD-SAT-65574d3f-9
0.390

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.390

View
O=C(CCl)N1CCN(C(=O)n2cccc2)CC1

MAK-UNK-52a1ef4b-1
0.389

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.383

View
Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.383

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.383

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

MAK-UNK-6ca90168-15
0.383

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.383

View
CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21
0.383

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.381

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Discussion:

Contributor: Simon Williams, Syngenta - Thu, 02 Apr 2020 19:57:53 +0000