Molecule Details

MAK-UNK-516d8086-31 View Submission
CCNc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2
Molecular Properties
SMILES:
CCNc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2
MW: 290.366
Fraction sp3: 0.26
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 52.89
cLogP: 3.70978
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Ketone

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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CCCc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-26
0.644

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CCNc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-4
0.610

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-5
0.610

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-32
0.570

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.420

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.390

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.390

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CCCc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-16
0.371

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.364

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.359

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-3
0.355

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-19
0.355

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=S)NC2

MAK-UNK-516d8086-9
0.348

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-8
0.330

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CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.330

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CCNc1nnc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-22
0.326

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CCNc1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-21
0.323

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CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.323

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CCNC1=C(Cc2ccc3c(c2)C(=O)NC3)C=C(C#N)CN1

MAK-UNK-516d8086-6
0.323

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CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-7
0.314

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CCNc1ncc(C#[N+2])cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-17
0.306

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N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-10
0.299

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.299

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N#Cc1cnc(NCF)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-11
0.296

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CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-20
0.290

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.286

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N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.284

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CCNc1nnc(C#N)nc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-24
0.283

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CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.280

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CCNc1ncc(C#N)cc1Cc1cnc2c(c1)C(=O)NC2

MAK-UNK-516d8086-21
0.278

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CCNc1ncc(C#N)nc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-23
0.267

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.267

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CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.266

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CCNc1ncc(C#N)cc1Nc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-18
0.260

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.253

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CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.253

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CCNc1ncc(C#N)cc1Cc1ccc2c(n1)C(=O)NC2

MAK-UNK-516d8086-19
0.248

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.247

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CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.245

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.244

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CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.244

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.242

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.240

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CCNc1ncc(C#N)cc1Cc1cc2c(cn1)CNC2=O

MAK-UNK-516d8086-20
0.238

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.234

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CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.233

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.232

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.230

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.229

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.229

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.229

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(F)c2C#N

VLA-UNK-8e76d113-3
0.227

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.227

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.226

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.224

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.224

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CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.223

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.222

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.221

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.221

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.220

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.220

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.220

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.217

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-4
0.217

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COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-8
0.217

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.216

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.216

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.215

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.215

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.215

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.215

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.215

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.215

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CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.214

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.214

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.214

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CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1

GAB-REV-df64cf17-22
0.214

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.213

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.213

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.213

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.213

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.212

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.212

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(Cl)c2C#N

VLA-UNK-8e76d113-4
0.212

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2c(C#N)cc(Cl)cc21

ALP-POS-fe871b40-4
0.212

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.210

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.210

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.210

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.209

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.209

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.208

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Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12

MAR-TRE-fffca54f-13
0.208

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.207

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.206

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.206

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.206

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.205

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.204

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.204

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Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 16:46:51 +0000