Molecule Details

WIL-UNI-d4749f31-11 View Submission
N#CCc1cccc(NC(=O)c2cnn3cc(Br)cnc23)n1
Molecular Properties
SMILES:
N#CCc1cccc(NC(=O)c2cnn3cc(Br)cnc23)n1
MW: 356.0
Fraction sp3: 0.07
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 95.97
cLogP: 2.21
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-07-29

Filter9_metal

aryl bromide

Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-84
0.255

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

MAK-UNK-72659d64-1
0.230

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Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.223

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O=C(Nc1cnc2ccnn2c1)c1cc(Br)cn2ccnc12

WIL-UNI-2a57d06c-46
0.216

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Cc1cc(O)c2cc(NC(=O)c3cnn4ccc(C)nc34)ccc2n1

WIL-UNI-d4749f31-19
0.214

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N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.212

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CC(C)CC(NC(=O)c1cnn2ccccc12)c1ncnn1C

MAT-POS-ea426761-29
0.209

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.208

View
N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N

BAR-COM-4e090d3a-14
0.207

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.206

View
Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.205

View
N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.202

View
COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-9
0.202

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-3
0.202

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Cc1nc2c(C(=O)NC(=O)c3cncnc3)cnn2c(C)c1CCC(=O)O

MAR-TRE-a9136c7b-18
0.200

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N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-5
0.198

View
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)NCC(F)(F)F)c2)c1N

UNK-CYC-68f84b31-54
0.198

View
Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.198

View
O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.198

View
C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-5
0.197

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-11
0.197

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Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1

WIL-UNI-d4749f31-10
0.196

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.196

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Cc1ccn2ncc(C(=O)NC(C)c3nnc4c(=O)[nH]ccn34)c2n1

WIL-UNI-2a57d06c-15
0.195

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.194

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.193

View
O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-21
0.193

View
CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-7
0.191

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Cc1cc(C)n2ncc(C(=O)Nc3ccc4ncsc4c3)c2n1

WIL-UNI-2a57d06c-29
0.191

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.191

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N#Cc1cnn2cc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc12

ALP-UNI-0676e700-14
0.190

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.190

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.190

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O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.189

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O=C(Nc1cccc2ncccc12)c1c[nH]c2ncncc12

COM-UCB-8c7d23dc-8
0.189

View
N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.189

View
Cn1cncc1CNC(=O)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-52
0.189

View
C=CC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1

DAV-IMP-59dd6621-4
0.189

View
C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.188

View
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N

UNK-CYC-68f84b31-8
0.188

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CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-c8c8f7e2-9
0.188

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CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-7a704a63-4
0.188

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-11
0.187

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.187

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.187

View
Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.187

View
Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.187

View
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.187

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.187

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O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-85
0.186

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

MAK-UNK-72659d64-10
0.186

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.186

View
Cc1cnc2nc(C(=O)Nc3nc4cc(Br)ccn4n3)nn2c1

WIL-UNI-2a57d06c-20
0.186

View
N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.186

View
N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.185

View
N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.185

View
CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.184

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-3
0.184

View
N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.183

View
N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.183

View
Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.183

View
C#Cc1cccc(CN(C(=O)Nc2cccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-4
0.183

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.183

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.183

View
O=C(Nc1cccc2cccnc12)c1conc1CCl

MAR-TRE-a78003aa-98
0.183

View
N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.183

View
N#CCn1nccc1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-6864a934-5
0.182

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC#N)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-5
0.182

View
N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.182

View
N#CCNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-5
0.182

View
Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.182

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.181

View
N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1

WAR-XCH-72a8c209-1
0.180

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.180

View
Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.180

View
N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.180

View
COc1ccc(NC(=O)c2cn(-c3ccccc3OC)c(=O)c3ccccc23)cn1

MAR-TRE-04c86cea-39
0.179

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.179

View
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.179

View
Cc1ccc(NC(=O)c2cccc3ncccc23)c2cccnc12

COM-UCB-1ef4e90e-1
0.179

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-7
0.179

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-b4d6b7fc-8
0.179

View
N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.179

View
CC(=O)NC(C(=O)Nc1cncnc1N(C)C)c1cccc(Br)c1

BAR-COM-0f94fc3d-36
0.179

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-12
0.178

View
N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.178

View
C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.178

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.178

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.178

View
CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.178

View
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(Cl)cc3F)c2)c1N

UNK-CYC-68f84b31-44
0.178

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.178

View
Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.178

View
N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-1
0.177

View
NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1

BAR-COM-4e090d3a-21
0.177

View
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.177

View
O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.177

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

ALP-POS-d054b76b-4
0.177

View
N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.176

View
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.176

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Discussion:

Contributor: William McCorkindale, University of Cambridge - Thu, 17 Jun 2021 00:22:20 +0000