Molecule Details

WIL-UNI-2a57d06c-16 View Submission
O=C(NCc1nnc2c(=O)[nH]ccn12)c1ccnc2ccnn12
Molecular Properties
SMILES:
O=C(NCc1nnc2c(=O)[nH]ccn12)c1ccnc2ccnn12
MW: 310.09
Fraction sp3: 0.08
HBA: 8
HBD: 2
Rotatable Bonds: 3
TPSA: 122.34
cLogP: -0.61
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-11-18

O=C(NCc1nnc2c(=O)[nH]ccn12)Nc1cccc(F)c1

WIL-UNI-1faa9b10-12
0.426

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Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O

MAR-TRE-e82e6c98-64
0.299

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Cc1ccc(Br)nc1C(=O)NC(C)c1nnc2c(=O)[nH]ccn12

WIL-UNI-d4749f31-12
0.286

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

WIL-UNI-2a57d06c-15
0.282

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Cn1ccn2c(CNC(=O)c3ccc4ncsc4c3)nnc2c1=O

WIL-UNI-d4749f31-16
0.270

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.265

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.263

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O=C(Cn1ccc2c(cnc3ccnn32)c1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-50
0.234

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.224

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.223

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.222

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.219

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O=C(NCc1cccn2nccc12)c1cnc(C2CC2)[nH]c1=O

MAR-TRE-c8530538-21
0.218

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O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12

MAT-POS-ea426761-31
0.218

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O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.216

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.212

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O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1

MAR-TRE-4f781e27-1
0.211

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.209

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.208

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-36
0.208

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.208

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-54
0.206

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COc1cc2nnc(CC(=O)NCc3ccn(C)c3)n2cc1OC

ALP-POS-c0ee8219-5
0.204

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CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-55
0.200

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Cc1nc(C)c(CC(=O)NCc2cccn3nccc23)c(=O)[nH]1

MAR-TRE-c8530538-8
0.198

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Cn1ccc(CNC(=O)Cc2nnc3ccc(O)cn23)c1

ALP-POS-c0ee8219-1
0.198

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.196

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COc1ccc2nnc(CC(=O)NCc3ccn(C)c3)n2c1

ALP-POS-c0ee8219-9
0.194

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.194

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(Cc2ccccc2)c1

MAR-TRE-799db12b-67
0.193

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.193

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Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.192

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CCc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-d0525fbf-41
0.192

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.192

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.191

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.191

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-50
0.190

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CC(C)c1nnc2ccc(NC(=O)NCCC(=O)O)cn12

MAR-TRE-67513f76-88
0.190

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.190

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

MAR-TRE-3e4e6814-55
0.190

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O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.190

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O=C(NCc1c(F)ccc2[nH]cnc12)c1cncnc1

MAR-TRE-e82e6c98-18
0.190

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COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-c317dd82-11
0.189

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O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-55
0.189

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O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.189

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.189

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COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.189

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O=C(Cc1cc(C(=O)N2CCOCC2)[nH]n1)NCc1cc(Cl)cc(F)c1Cl

JUL-TUD-06b2044f-151
0.188

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cccn2)cc1

BRU-THA-92256091-85
0.188

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.187

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.187

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Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1

LON-WEI-0a73fcb8-4
0.186

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-7
0.186

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.186

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.185

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Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O

JAG-UCB-ef2c0e8e-7
0.185

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.185

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.185

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.185

View
CC(NC(=O)Nc1ccn2ccnc2c1)c1ccc2[nH]c(=O)oc2c1

WIL-UNI-2a57d06c-42
0.185

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Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)o1

MAR-TRE-9c797165-85
0.185

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.184

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.184

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.184

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COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21

MAR-TRE-3159af1a-34
0.184

View
Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.184

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Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1

MAR-TRE-3159af1a-71
0.184

View
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1

MAR-TRE-a9136c7b-31
0.184

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Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1

MAR-TRE-fd17a9b8-40
0.184

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.183

View
O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.183

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.183

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O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-18
0.183

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O=C(NC[C@@H]1CC12CC2)c1ccnc2[nH]nnc12

RAF-POL-b61b4b25-7
0.183

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.183

View
Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.183

View
CC(=O)NC1(c2noc(CNC(=O)c3cncnc3)n2)CCN(C)CC1

MAR-TRE-c317dd82-75
0.183

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.183

View
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.183

View
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.183

View
CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.182

View
CCc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-4
0.182

View
CCc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-11
0.182

View
CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc3n12

MAR-TRE-74c6519b-9
0.182

View
Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.182

View
CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.182

View
Cc1nn(C)c2nc(Cl)cc(NNC(=O)c3ccnc4[nH]nnc34)c12

WIL-UNI-d4749f31-43
0.181

View
COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17
0.181

View
O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.181

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

MAK-UNK-72659d64-4
0.181

View
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)o1

MAR-TRE-67513f76-2
0.180

View
O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.180

View
CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.180

View
Cn1ncc2c(=O)[nH]c(NNC(=O)c3cccn4nccc34)nc21

WIL-UNI-2a57d06c-41
0.179

View
COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.179

View
C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O

MAR-TRE-d0525fbf-83
0.179

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CCn1nccc1C1C(CNC(=O)c2cncnc2)OCC(=O)N1C

MAR-TRE-be9ff7d2-96
0.179

View
O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.179

View
O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.179

View
CC(C)C(NC(=O)c1cncnc1)c1nnc2ccccn12

MAR-TRE-a9136c7b-67
0.179

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Discussion:

Contributor: William McCorkindale, University of Cambridge - Sun, 22 Aug 2021 22:51:15 +0000