Molecule Details

O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl
MW: 316.785
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 49.41
cLogP: 2.3485
Covalent Warhead:
Covalent Fragment: ✔️
Source
MolPort: MolPort-047-567-521
Activity Data
Average Inhibition @ 20 µM - Fluorescence: -13.77041
Average Inhibition @ 50 µM - Fluorescence: -16.87734
Relative Solubility @ 20 µM: 1.0
Relative Solubility @ 100 µM: 1.0
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: 2020-05-13

secondary_halide_sulfate

O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38
0.683

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.641

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CC#CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-3
0.603

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N#Cc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-7
0.362

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CCCc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-6
0.349

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CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C

NIR-THE-ed286faa-1
0.333

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCSCC2)c1

IND-SYN-6c8299e8-9
0.333

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N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-2
0.333

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O=C(CC[C@@H]1CCNC1=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-1
0.330

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CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12

NIR-THE-ed286faa-2
0.306

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

MAK-UNK-6ca90168-15
0.293

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

MED-COV-4280ac29-14
0.293

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.284

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.282

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N#S1=CC(NC(=O)CCl)=CC(C(=O)N2CCSCC2)=C1

ASH-SAT-43770c7d-1
0.274

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.272

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C=CC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1

SAD-SAT-1f400d17-10
0.268

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

IND-SYN-6c8299e8-8
0.268

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-10
0.268

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-9
0.268

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O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1

GIA-UNK-995df016-15
0.265

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1

WEI-UNI-64684f14-1
0.265

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.262

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-6
0.258

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.258

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.256

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.256

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.256

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.256

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CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.256

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O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.253

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.253

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

MAR-TRE-6a44bbf2-43
0.253

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

AHN-SAT-de2502ba-6
0.253

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.253

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NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.253

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.250

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COC(=O)c1cccc(NS(=O)(=O)C(c2cccs2)N2CCN(C(C)=O)CC2)c1

MAK-UNK-902cc841-12
0.250

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.250

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.250

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1

AHN-SAT-de2502ba-5
0.247

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.247

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-3
0.245

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CC(=O)N1CCN(C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-11
0.245

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O=C(C(=O)N1CSCN(C(=O)CCl)C1)c1cccc(Cl)c1

SAD-SAT-1b030f84-6
0.244

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
0.244

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

AHN-SAT-de2502ba-4
0.244

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.244

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.244

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COC(=O)c1cccc(NS(=O)(=O)C(c2ccsc2)N2CCN(C(C)=O)CC2)c1

MAK-UNK-902cc841-14
0.242

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NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1
0.242

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CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-1
0.242

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CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-6
0.242

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.241

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.241

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.241

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.241

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.240

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CS(=O)(=O)Nc1cccc(C(=O)OC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-5
0.240

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O=C(C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)c1c[nH]c2cnccc12

CAR-INS-33b3c115-2
0.240

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Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.239

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.239

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.238

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CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.238

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CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.238

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.238

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CC(=O)N1CCN(C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-13
0.238

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O=C(C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)c1c[nH]c2cnccc12

CAR-INS-33b3c115-1
0.238

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.237

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.237

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.237

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.237

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.237

View
CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.237

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.237

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.237

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CC(=O)c1cccc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-90d0606b-8
0.237

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O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1

WAR-XCH-bdd24732-24
0.236

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.235

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.235

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.235

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.235

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.234

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.234

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1

WEI-UNI-64684f14-4
0.234

View
COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.233

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.233

View
N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.232

View
O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.232

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.232

View
CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.232

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CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3cccnc3)c2)CC1

MAK-UNK-009ebe36-2
0.232

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.228

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

ASH-SAT-43770c7d-10
0.228

View
O=C(Nc1cc[nH]c1)Nc1cccc(F)c1

CAS-DEP-751a2458-3
0.228

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COC(=O)c1cccc(NS(=O)(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-2
0.228

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CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.227

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

MAK-UNK-987948f6-2
0.227

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.226

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.226

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Discussion: