Molecule Details

AAR-RCN-37d0aa00-1 View Submission
N#Cc1nccc(Cl)n1
Molecular Properties
SMILES:
N#Cc1nccc(Cl)n1
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-7695453514
MolPort: MolPort-021-799-676
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

α-Halogen substituted N-heterocycles

4-halopyridine

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.500

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.500

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.486

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.436

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.436

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

MAK-UNK-72659d64-1
0.391

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.388

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.387

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.383

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.378

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.375

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.370

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.370

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

MAK-UNK-72659d64-5
0.367

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.360

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.360

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

MAK-UNK-72659d64-4
0.360

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.347

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.347

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

MAK-UNK-72659d64-8
0.346

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.343

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.340

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.333

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.333

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.327

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.327

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.309

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.306

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.270

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.270

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.270

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.270

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.250

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.250

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.250

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.250

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.250

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

MAK-UNK-72659d64-13
0.246

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.243

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.243

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.240

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

MAK-UNK-72659d64-9
0.236

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.235

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

MAR-TRE-a3327163-90
0.234

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.234

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.234

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.234

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.231

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

MAK-UNK-849bee6c-13
0.231

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.231

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.231

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.231

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

MAK-UNK-72659d64-10
0.229

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.228

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.227

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

MAK-UNK-72659d64-3
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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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.222

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.220

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

MAK-UNK-72659d64-14
0.220

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.220

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

MAK-UNK-72659d64-7
0.220

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.219

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.216

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.216

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.216

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

MAK-UNK-72659d64-15
0.213

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.213

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.213

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.213

View
N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.212

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

MAR-TRE-a3327163-43
0.212

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.212

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.212

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

MAK-UNK-72659d64-2
0.212

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

MAK-UNK-72659d64-12
0.212

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.212

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.211

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.208

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.208

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.208

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.208

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.206

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

MAR-TRE-0fda4e82-77
0.206

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

MAR-TRE-a3327163-20
0.206

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.205

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.204

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

AAR-RCN-67438d21-1
0.204

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

MAK-UNK-72659d64-6
0.204

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.204

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.204

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

MAK-UNK-72659d64-16
0.204

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.200

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Clc1ccc(-c2ccnc3ncnn23)cc1

MAT-POS-b5746674-120
0.200

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

View
N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.200

View
N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.196

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.196

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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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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.196

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Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 13:10:01 +0000