Molecule Details

AAR-RCN-9c8a34f0-1 View Submission
COc1cnc(C#N)nc1
Duplicate Assayed Check Availability on Manifold
Molecular Properties
SMILES:
COc1cnc(C#N)nc1
MW: 135.04
Fraction sp3: 0.17
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 58.8
cLogP: 0.36
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-38276631
Enamine REAL: s_7____9043022____1157790
Enamine Extended REAL: s_7____9043022____1157790
Mcule: MCULE-7119414467
MolPort: MolPort-004-748-571
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
1.000

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.471

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.469

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.462

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.429

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.424

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.424

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.424

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.424

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.409

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.400

View
CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.372

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.351

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.350

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.349

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.349

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.344

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.341

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.340

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.333

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.327

View
CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.326

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.326

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.318

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.318

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.308

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.304

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.300

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.298

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.297

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.292

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.292

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.292

View
N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.286

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.286

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.286

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.279

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.275

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.273

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.270

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.270

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COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

MAR-TRE-3724962b-21
0.269

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.268

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.250

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

MAK-UNK-849bee6c-12
0.247

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.244

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.233

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.231

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.229

View
CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.226

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.226

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.224

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.224

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.224

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.224

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.224

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.222

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

MAK-UNK-849bee6c-14
0.219

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.218

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.218

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.217

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.217

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.217

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.216

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COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.215

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.214

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.214

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.214

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.213

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.213

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.213

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.211

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.211

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.211

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.209

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.209

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.208

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.208

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.208

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COc1ccc(NC(=O)NC(C)(C)C#N)cc1

MAR-TRE-6c5ef77a-25
0.204

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.204

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.204

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.203

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.200

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.200

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.200

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.200

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.200

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

MAK-UNK-849bee6c-7
0.197

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.197

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.197

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.197

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.197

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.196

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.196

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COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.196

View
CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.196

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.196

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Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 13:07:09 +0000