Molecule Details

BEN-DND-03ad4429-7 View Submission
C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
Duplicate Assayed Check Availability on Manifold
Molecular Properties
SMILES:
C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
MW: 286.04
Fraction sp3: 0.36
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 57.69
cLogP: 0.77
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine REAL: Z2517205716
Mcule: MCULE-5019459329
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-07-07

Hetero_hetero

C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
1.000

View
CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.680

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

LON-WEI-8f408cad-3
0.630

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

AAR-POS-d2a4d1df-22
0.630

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

MAR-TRE-6a44bbf2-52
0.630

View
N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.618

View
O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-8
0.613

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.548

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.548

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

MAK-UNK-10dfa458-18
0.526

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

PEI-IMP-3d837503-2
0.518

View
C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-1
0.517

View
O=C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-5
0.500

View
O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.483

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

MAK-UNK-10dfa458-5
0.475

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

BEN-DND-03ad4429-3
0.475

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

SAD-SAT-b55127ae-5
0.459

View
C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.458

View
C=CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-6
0.450

View
C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.448

View
O=C1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-6
0.443

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.438

View
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.429

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

MAK-UNK-10dfa458-2
0.426

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

AHN-SAT-02ef6d10-7
0.415

View
C=CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1

AHN-SAT-02ef6d10-5
0.409

View
O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

NAU-LAT-64f4b287-1
0.397

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Cc1nc(-c2ccccc2)cc(N2CCN(S(=O)(=O)c3cccs3)CC2)n1

JAR-KUA-8c13982c-2
0.377

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C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-7
0.372

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

MAK-UNK-6ca90168-12
0.355

View
C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.355

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccs1

MAK-UNK-3f402c2b-1
0.352

View
C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.344

View
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-64c64eb2-1
0.340

View
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-58b0dbae-2
0.340

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

SAD-SAT-1f400d17-1
0.339

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

MED-COV-4280ac29-14
0.338

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.333

View
C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.333

View
C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.333

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.333

View
O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.329

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3nccs3)s2)CC1

NIM-UNI-05f93fcc-13
0.329

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.328

View
O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.328

View
C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.328

View
O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.326

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

SAD-SAT-bc31ec01-9
0.323

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

AHN-SAT-02ef6d10-3
0.323

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

DRR-IMP-dff87f5e-4
0.323

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

MAK-UNK-4c6b313a-1
0.323

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

MAK-UNK-6435e6c2-11
0.323

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

MAK-UNK-6435e6c2-10
0.323

View
C=CC(=O)N(CC)CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AHN-SAT-b1e6fbb2-1
0.321

View
O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-11
0.321

View
O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.319

View
O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-12
0.319

View
C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.318

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.316

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1

JAN-GHE-bf40f168-2
0.315

View
C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.314

View
C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.314

View
C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.314

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

MAT-POS-ee51dedd-2
0.313

View
C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.313

View
CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2cccs2)CC1

MAK-UNK-902cc841-9
0.313

View
C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1

JAN-GHE-bf40f168-1
0.312

View
C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.312

View
C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.312

View
CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.312

View
C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1

MED-COV-4280ac29-32
0.311

View
O=C(Nc1cccnc1)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAK-UNK-009ebe36-9
0.310

View
C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1

SAD-SAT-f0a2747f-9
0.310

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.309

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.309

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.309

View
C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.309

View
C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.309

View
O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)Cc2ccon2)CC1

NAU-LAT-64f4b287-2
0.309

View
C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.308

View
C=CC(=O)N1CSC1

SAD-SAT-edc8a235-6
0.306

View
C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.304

View
C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.304

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

MAK-UNK-6ca90168-16
0.304

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

MAK-UNK-7c9d1431-9
0.303

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

MAR-TRE-6a44bbf2-21
0.303

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)s2)CC1

NIM-UNI-05f93fcc-2
0.303

View
C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1

SAD-SAT-b55127ae-2
0.301

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

NAU-LAT-f723e322-6
0.300

View
C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.299

View
O=C(CB(O)O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-13
0.296

View
C=CC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1

SAD-SAT-b55127ae-1
0.296

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)s2)CC1

NIM-UNI-05f93fcc-3
0.295

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

MAK-UNK-10dfa458-46
0.294

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

PEI-IMP-ca0b2813-2
0.294

View
CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-7
0.294

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

DRR-IMP-dff87f5e-7
0.294

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

SAD-SAT-2ceae68f-1
0.293

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

MAK-UNK-6ca90168-2
0.292

View
C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.292

View

Discussion:

Contributor: Benjamin Perry, DNDi - Wed, 30 Jun 2021 10:39:13 +0000