Molecule Details

AAR-RCN-748c104b-1 View Submission
COc1cc(OC)nc(C#N)n1
Molecular Properties
SMILES:
COc1cc(OC)nc(C#N)n1
MW: 165.05
Fraction sp3: 0.29
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 68.03
cLogP: 0.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3925966485
MolPort: MolPort-001-757-200
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.436

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

AAR-RCN-8752a6eb-1
0.382

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

AAR-RCN-390aeb1f-1
0.372

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.368

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.351

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.351

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

MAK-UNK-72659d64-14
0.298

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

MAK-UNK-72659d64-10
0.283

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.275

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.270

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COc1cc(OC)nc(-n2ccn(C)c2=[Au+]Cl)n1

MAR-TRE-4f39ef4a-73
0.269

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.265

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.259

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.250

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

MAK-UNK-72659d64-16
0.250

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.250

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.250

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.250

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.250

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.250

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

MAR-TRE-a3327163-39
0.250

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.245

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.244

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

MAR-TRE-6c5ef77a-98
0.244

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.244

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

MAK-UNK-72659d64-5
0.241

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COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1

LON-WEI-1908424e-6
0.237

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.237

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.237

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.237

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.237

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.236

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

MAK-UNK-72659d64-12
0.235

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.229

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

AAR-RCN-67438d21-1
0.229

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.226

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.224

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.220

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.219

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.218

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.217

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.214

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

MAR-TRE-14ce9fd6-77
0.213

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.213

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.213

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

MAK-UNK-ed378e62-37
0.212

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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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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.209

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.208

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.208

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.204

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

MAK-UNK-72659d64-18
0.204

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

MAR-TRE-a3327163-100
0.203

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

MAR-TRE-a3327163-63
0.200

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

MAR-TRE-0fda4e82-74
0.200

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

MAR-TRE-0fda4e82-41
0.200

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.200

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.200

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.200

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.197

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COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.197

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

MAR-TRE-a3327163-95
0.197

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.197

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

MAK-UNK-72659d64-17
0.196

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

MAK-UNK-72659d64-7
0.196

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

MAR-TRE-1c920f6f-94
0.194

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.194

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.193

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.193

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.192

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.192

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.192

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.192

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.192

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.192

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.191

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COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N

MAR-TRE-6c5ef77a-5
0.191

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COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.191

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.190

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.190

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

LIZ-THE-6efed59f-3
0.190

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COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-8
0.190

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.189

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.189

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.189

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.189

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.189

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.189

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.188

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COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-9
0.188

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.188

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.187

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

MAK-UNK-72659d64-8
0.186

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COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.186

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COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.186

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.185

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

MAK-UNK-72659d64-1
0.185

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Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 30 Jul 2020 10:03:21 +0000