Molecule Details

AAR-RCN-ec065b93-1 View Submission
N#Cc1ncc(F)cn1
Molecular Properties
SMILES:
N#Cc1ncc(F)cn1
MW: 123.02
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 0.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7666475868
MolPort: MolPort-004-758-988
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(Cl)cn1

AAR-RCN-934be69e-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#Cc1ncccn1

AAR-POS-f650c5f2-3
0.379

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.375

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.350

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.350

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.341

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.341

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.341

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.341

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

AAR-RCN-67438d21-1
0.333

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

MAK-UNK-ed378e62-43
0.333

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

MAK-UNK-72659d64-3
0.326

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

MAK-UNK-ed378e62-36
0.319

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.318

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

MAK-UNK-72659d64-7
0.318

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.311

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
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.304

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

MAK-UNK-72659d64-2
0.304

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.304

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.304

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.297

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

MAK-UNK-72659d64-6
0.292

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.270

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.268

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.263

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.262

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

AAR-RCN-8752a6eb-1
0.257

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.250

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

AAR-RCN-748c104b-1
0.237

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

MAK-UNK-72659d64-11
0.236

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

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

MAK-UNK-72659d64-9
0.226

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.225

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

MAK-UNK-72659d64-15
0.224

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.216

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

MAK-UNK-9955b1f3-5
0.216

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.216

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

MAK-UNK-72659d64-13
0.214

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

MAK-UNK-849bee6c-7
0.206

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.206

View
N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.204

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

MAK-UNK-849bee6c-9
0.203

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.200

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.200

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
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

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.196

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

MAK-UNK-72659d64-1
0.196

View
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

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.194

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

MAK-UNK-849bee6c-14
0.194

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

GAB-REV-df64cf17-9
0.194

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.194

View
O=c1cn1

MAK-UNK-4b073b5c-1
0.192

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

MAK-UNK-72659d64-10
0.191

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

MAK-UNK-849bee6c-4
0.189

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

MAK-UNK-849bee6c-12
0.189

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

MAK-UNK-849bee6c-16
0.189

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.189

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.189

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.189

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

MAK-UNK-7732b35b-11
0.188

View
N#Cc1cn(C2N=CC(F)=C2F)s1

YOI-UNK-50175d1a-1
0.188

View
N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.188

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.188

View
N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.188

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

MAK-UNK-7732b35b-32
0.185

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

MAK-UNK-ed378e62-15
0.185

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

MAK-UNK-72659d64-5
0.185

View
N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.184

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

MAK-UNK-9955b1f3-10
0.184

View
N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.184

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

MAK-UNK-7732b35b-14
0.184

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

MAK-UNK-72659d64-14
0.184

View
N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.183

View
N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.183

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.182

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.182

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

MAK-UNK-72659d64-4
0.182

View
N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.182

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.182

View
N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.182

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

MAK-UNK-7732b35b-12
0.180

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.180

View

Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 13:01:34 +0000