Molecule Details

MED-COV-4280ac29-25 View Submission
O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1
piperazine-chloroacetamide Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1
MW: 349.887
Fraction sp3: 0.41
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 36.44
cLogP: 2.6169
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
MolPort: MolPort-047-547-905
Activity Data
IC50 (µM) - Fluorescence: 29.7544228748228
IC50 (µM) - RapidFire: 34.5706724374047
Trypsin IC50 (µM): 99.0
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: 2020-05-26

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.700

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.657

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.548

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.548

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.537

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O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccccc2)s1

MED-COV-4280ac29-1
0.534

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.507

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.500

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.475

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.468

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.464

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

AAR-POS-0daf6b7e-2
0.464

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.464

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

JOH-UNI-27ac80fd-23
0.457

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

AAR-POS-0daf6b7e-12
0.457

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.457

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.443

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.441

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

AAR-POS-d2a4d1df-24
0.431

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.425

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.423

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.422

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.417

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.417

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.417

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.417

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

AHN-SAT-de2502ba-14
0.411

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.411

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

SAD-SAT-65574d3f-1
0.411

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.408

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.408

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.408

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.406

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.405

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

MAT-POS-ee51dedd-1
0.403

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O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1

MAK-UNK-e4a48a85-8
0.400

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.400

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O=C(CCl)N1CCN(Cc2ccc(-c3cccn3S(=O)(=O)c3ccccc3)s2)CC1

MAK-UNK-c74072e5-1
0.398

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.398

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O=Cc1cc(-c2ccc(CN3CCN(C(=O)CCl)CC3)s2)ccc1[N+](=O)[O-]

MAK-UNK-c74072e5-10
0.396

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O=C(CCl)N1CC2CC1CN2Cc1ncc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-2
0.393

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

STE-KUL-2e0d2e88-1
0.390

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

JOK-SYG-18591e8f-1
0.390

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.389

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

DRR-IMP-38dce17f-1
0.389

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.387

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N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-1
0.385

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.384

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.384

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.384

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.384

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COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.383

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.380

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.380

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.380

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.378

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.375

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.374

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

MED-COV-dea4df70-1
0.373

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

MAR-TRE-6a44bbf2-28
0.373

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

MAK-UNK-7c9d1431-23
0.373

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.373

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

MAK-UNK-987948f6-2
0.371

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.371

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.367

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.367

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

MAK-UNK-10dfa458-39
0.367

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.367

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.367

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.367

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.366

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.366

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.365

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.365

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.363

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.363

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.363

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.362

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.362

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.361

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Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.359

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

MAK-UNK-af83ef51-2
0.359

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

AHN-SAT-de2502ba-15
0.359

View
N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.359

View
O=C(CCl)N1CCN(Cc2ccc(-c3ccc4ccccc4c3CBr)s2)CC1

MAK-UNK-c74072e5-2
0.358

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.357

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.357

View
N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.356

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.355

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.355

View
O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.355

View
Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.355

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

GIA-UNK-20b63697-1
0.354

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.354

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

AHN-SAT-de2502ba-1
0.354

View
NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.354

View
O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.354

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.353

View
O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.351

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Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1

ASH-SAT-43770c7d-5
0.351

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Discussion:

Contributor: Med Chemists Group, COVID Moonshot - Fri, 17 Apr 2020 19:21:58 +0000