Molecule Details

AAR-RCN-934be69e-1 View Submission
N#Cc1ncc(Cl)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Cl)cn1
MW: 138.99
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 1.0
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2803623518
MolPort: MolPort-000-877-466
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.469

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.467

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.467

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.467

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.467

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.424

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.424

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.424

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.417

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.385

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.385

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.379

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.375

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.375

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.375

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

MAK-UNK-ed378e62-43
0.366

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

MAK-UNK-72659d64-3
0.357

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

MAK-UNK-72659d64-7
0.349

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.343

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.341

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.341

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.333

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

MAK-UNK-72659d64-2
0.333

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.333

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

AAR-RCN-67438d21-1
0.333

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.333

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.319

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

MAK-UNK-72659d64-6
0.319

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.318

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.311

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.311

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.311

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.304

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.300

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.297

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.294

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

MAK-UNK-72659d64-9
0.275

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.263

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

MAK-UNK-72659d64-11
0.259

View
Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.257

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.250

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.250

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

MAK-UNK-72659d64-15
0.246

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.245

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.240

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

AAR-RCN-748c104b-1
0.237

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

MAK-UNK-72659d64-13
0.236

View
N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.233

View
N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1

MAK-UNK-752736de-7
0.233

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.233

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.233

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.229

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.229

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.227

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.224

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

MAK-UNK-849bee6c-7
0.224

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.222

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.222

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.221

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.220

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

MAK-UNK-72659d64-10
0.217

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.216

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

MAK-UNK-7732b35b-11
0.213

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.212

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.212

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.212

View
N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.212

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

MAK-UNK-849bee6c-14
0.211

View
N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.208

View
N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.208

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

MAK-UNK-72659d64-14
0.208

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

MAK-UNK-7732b35b-32
0.208

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.208

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

MAK-UNK-72659d64-5
0.208

View
CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.206

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

MAK-UNK-849bee6c-12
0.205

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

MAK-UNK-7732b35b-12
0.204

View
N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.204

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.204

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.204

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.204

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.204

View
CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.204

View
CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.203

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.200

View
N#CC(N)C(C#N)n1ccn(C(C#N)C(N)C#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-35
0.200

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

MAK-UNK-72659d64-12
0.200

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.200

View
CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.200

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.196

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O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1

SAD-SAT-5b1897b2-8
0.196

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

MAK-UNK-7732b35b-13
0.196

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.195

View
N#Cc1nncs1

MAK-UNK-987948f6-14
0.194

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.194

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

MAK-UNK-9955b1f3-5
0.192

View
N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.192

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O=c1cn1

MAK-UNK-4b073b5c-1
0.192

View
CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.192

View
N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.192

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Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 13:04:22 +0000