Molecule Details

AAR-RCN-8752a6eb-1 View Submission
Cc1cc(C)nc(C#N)n1
Molecular Properties
SMILES:
Cc1cc(C)nc(C#N)n1
MW: 133.06
Fraction sp3: 0.29
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 0.97
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8781754055
MolPort: MolPort-001-757-199
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.412

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

AAR-RCN-748c104b-1
0.382

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.333

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

AAR-RCN-9f0de475-1
0.333

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

MAR-TRE-0fda4e82-79
0.318

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.290

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

MAK-UNK-72659d64-14
0.289

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

MAK-UNK-72659d64-10
0.273

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.270

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.270

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.270

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.270

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.270

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.268

View
COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.265

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

MAK-UNK-72659d64-16
0.265

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.263

View
Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.263

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.262

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.262

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.257

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.257

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.257

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.257

View
Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.255

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.250

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

MAK-UNK-72659d64-12
0.250

View
CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C

MAR-TRE-6c5ef77a-71
0.250

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

MAK-UNK-7732b35b-3
0.250

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

MAR-TRE-a3327163-60
0.250

View
N#CC1=NNC1O

ABI-SAT-95eab675-2
0.242

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

MAR-TRE-a3327163-25
0.241

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.241

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

MAR-TRE-a3327163-39
0.240

View
CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.236

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

MAK-UNK-72659d64-17
0.234

View
Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.229

View
Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.229

View
CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C

MAR-TRE-14ce9fd6-70
0.228

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.227

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

MAK-UNK-7732b35b-7
0.225

View
COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.225

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

MAK-UNK-7732b35b-9
0.225

View
Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.224

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

MAR-TRE-6c5ef77a-89
0.224

View
Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.224

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

MAR-TRE-6c5ef77a-18
0.224

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

MAR-TRE-14ce9fd6-77
0.224

View
Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.220

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

MAR-TRE-a3327163-8
0.220

View
CC(=O)c1cc(C#N)c(SCC(=O)O)nc1C

MAR-TRE-6c5ef77a-48
0.218

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

AAR-RCN-390aeb1f-1
0.217

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

AAR-RCN-67438d21-1
0.217

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

MAK-UNK-ed378e62-43
0.217

View
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1

MAT-POS-b5746674-124
0.217

View
Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.217

View
Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)O)n1

MAR-TRE-a3327163-11
0.217

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.216

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.214

View
CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.214

View
Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.213

View
Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.213

View
Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.213

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

IND-SYN-2c708b29-4
0.213

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

IND-SYN-2c708b29-5
0.213

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

IND-SYN-aa221fbf-1
0.213

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.212

View
CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.211

View
COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.210

View
CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.210

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.208

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

MAK-UNK-72659d64-7
0.208

View
CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
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
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.206

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.204

View
Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.203

View
Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.203

View
Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.203

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

MAR-TRE-0fda4e82-82
0.203

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

MAR-TRE-1c920f6f-94
0.203

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.200

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

MAR-TRE-6c5ef77a-5
0.200

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.200

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.200

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

MAR-TRE-0fda4e82-23
0.200

View
Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.200

View
Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.200

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

MAK-UNK-ed378e62-22
0.200

View
CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.200

View
Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.200

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

MAK-UNK-ed378e62-37
0.200

View
N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.200

View
CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.200

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.198

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.198

View
Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.197

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

MAR-TRE-6c5ef77a-9
0.197

View
Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.197

View

Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 12:58:08 +0000