Molecule Details

DUN-NEW-f8ce3686-23 View Submission
O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1
Molecular Properties
SMILES:
O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1
MW: 409.92
Fraction sp3: 0.18
HBA: 5
HBD: 2
Rotatable Bonds: 7
TPSA: 88.16
cLogP: 2.9946
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
MolPort: MolPort-047-547-871
Activity Data
IC50 (µM) - Fluorescence: 18.9027892552004
IC50 (µM) - RapidFire: 8.54762125517709
Trypsin IC50 (µM): 99.0
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: 2020-06-30

Hetero_hetero

aminothiazole

CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.443

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O=C(CCl)Nc1nc2c(C(=O)NCCc3cccc(F)c3)cccc2s1

WAL-WAB-df110a02-1
0.424

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.386

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.369

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O=S(=O)(NCCc1ccccc1)c1ccc(CNCc2cccc(F)c2)o1

SUG-SAT-4be79373-3
0.358

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.357

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.355

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.354

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.350

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.343

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O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.337

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.333

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.333

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.333

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.330

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O=S(=O)(NCCc1ccccc1)c1cc(F)cc(CNCc2ccco2)c1

SUG-SAT-4be79373-5
0.320

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CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.318

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.312

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O=S(=O)(NCCc1ccncc1)c1ccccc1F

IND-SYN-8bc6954a-2
0.310

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.306

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CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-1
0.306

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.303

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O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.302

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.301

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.300

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Cc1nnc(CN2CCC(S(=O)(=O)NCCc3ccccc3)=C(F)C2)s1

MAK-UNK-8145c7a0-5
0.294

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.291

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O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.290

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O=S(=O)(NCCc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-2
0.288

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O=S(=O)(NCCc1ccccc1)c1c(F)cccc1CNCc1ccco1

SUG-SAT-4be79373-1
0.287

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.286

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.280

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.279

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O=S(=O)(Cc1nnc(CN2CCC=C(F)C2)s1)NCCc1ccccc1

MAK-UNK-8145c7a0-1
0.279

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.278

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.277

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.275

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.273

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.272

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.269

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O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.269

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O=CSCCNC(=O)CCNCCc1ccccc1

MAK-UNK-194150d3-8
0.267

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Cc1nnc(C(N2CCC=C(F)C2)S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-3
0.267

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.266

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O=C(O)c1cc(CC2CCCCC2)ccc1NS(=O)(=O)NCCc1ccccc1

MAK-UNK-194150d3-11
0.265

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CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-6
0.262

View
COc1cccc2sc(NC(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc3ccccc3)nc12

YUN-WES-58b0dbae-5
0.261

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Cc1ccc(NS(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1

MAK-UNK-194150d3-1
0.260

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.260

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.258

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O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.257

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.257

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CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.255

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.255

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c1ccc(CCNCSc2cnccn2)cc1

MAK-UNK-194150d3-2
0.253

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Cc1nnc(CN2CC(F)=CC(S(=O)(=O)NCCc3ccccc3)C2)s1

MAK-UNK-8145c7a0-6
0.252

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.252

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Cc1nnc(CN2CC(F)=CCC2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-7
0.250

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.250

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.250

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CS(=O)(=O)Oc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-7fb4f80a-3
0.250

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Cc1nnc(CN2CCC=C(F)C2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-4
0.248

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O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-1a622181-1
0.248

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O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9950a804-1
0.248

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CNS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-35
0.248

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CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1

MAR-TRE-ebcc4ad6-20
0.248

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.247

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.247

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.247

View
O=C(Cc1cccc(Cl)c1)Nc1ncns1

PET-UNK-158bee2a-4
0.247

View
CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.247

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.247

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CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1

BEN-DND-362d364a-1
0.245

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.244

View
O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.244

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.244

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-f6f5f473-7
0.243

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.242

View
O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.241

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.241

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.241

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.241

View
NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-29
0.240

View
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.240

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c2ccccc12

JIN-POS-6dc588a4-5
0.240

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

MAK-UNK-10dfa458-39
0.239

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.239

View
O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.239

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.239

View
O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.238

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.237

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1

DAN-MCD-34fd4f29-1
0.236

View
Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)CCc3ccccc3)n2n1

MAT-POS-ea426761-3
0.236

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.236

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.236

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.236

View
CS(C)(=O)=Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-27
0.236

View
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.234

View
CS(=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-7fb4f80a-2
0.234

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Discussion:

Contributor: Duncan Miller, Newcastle University - Fri, 20 Mar 2020 11:03:42 +0000