Molecule Details

AAR-RCN-dbf5c5ee-1 View Submission
C[n+]1ccn(CCCc2cccc(Cl)c2)c1C#N
Molecular Properties
SMILES:
C[n+]1ccn(CCCc2cccc(Cl)c2)c1C#N
MW: 260.09
Fraction sp3: 0.29
HBA: 2
HBD: 0
Rotatable Bonds: 4
TPSA: 32.6
cLogP: 2.47
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

quaternary nitrogen

Imidazolium

C[n+]1ccn(CCc2cccc(Cl)c2)c1C#N

AAR-RCN-521d1733-1
0.780

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.544

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.451

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.289

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.273

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.272

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.267

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.266

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.265

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.265

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.262

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.261

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.259

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Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.259

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.256

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.256

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.256

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.256

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.256

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.256

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.256

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.255

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.255

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.253

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.253

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.250

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CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-24
0.250

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.250

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.250

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.250

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.250

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.250

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.250

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CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.248

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28
0.248

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CC1=CC(C(F)(F)F)=NC2C1C(N)=NN2C(=O)Cc1cccc(Cl)c1

ALP-POS-6495d03e-3
0.247

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Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-4
0.247

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-7d400292-3
0.247

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.247

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O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.247

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

RUB-POS-1325a9ea-23
0.247

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
0.247

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.247

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.247

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.247

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.247

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.247

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.247

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.247

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.247

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.244

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Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.244

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.244

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.244

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CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-2
0.244

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.244

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O[C@H](Cc1cccc(Cl)c1)Cn1cncn1

JAG-UCB-cedd89ab-2
0.244

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OC(Cc1cccc(Cl)c1)Cn1cncn1

MAT-POS-6da3605a-2
0.244

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.243

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.243

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27
0.243

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Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-6
0.242

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.242

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCOC1

PET-UNK-f92d7c0c-7
0.241

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.241

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.241

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.241

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.241

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.241

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.241

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.241

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.241

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Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.240

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Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.240

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O=c1ccccn1Cc1snnc1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-6
0.239

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Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-b24713dc-3
0.239

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O=C(Cc1cccc(Cl)c1)NC12CC3CC(CN(C3)C1)C2

MIC-UNK-b12b7f76-2
0.239

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.238

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.238

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.238

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.238

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Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.238

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.238

View
O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C1

NAM-UNK-f7c77a48-3
0.237

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.237

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O=c1[nH]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-9
0.237

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Cc1cccn2c(NC(=O)Cc3cccc(Cl)c3)cnc12

EDJ-MED-b24713dc-4
0.237

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CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.237

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.236

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21

MIC-UNK-8373f97b-5
0.236

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.235

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.235

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N#C/C=C/C[C@H](c1cccc(Cl)c1)c1cccc(C#N)c1

MED-COV-4280ac29-36
0.235

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.235

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.235

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CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1

DAV-CRI-3edb475e-5
0.235

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.235

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.235

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Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 13:48:22 +0000