Molecule Details

WIL-UNI-2a57d06c-34 View Submission
Cc1ccc2nnc(CNc3ccc4nnc(C(F)(F)F)n4n3)n2c1
Molecular Properties
SMILES:
Cc1ccc2nnc(CNc3ccc4nnc(C(F)(F)F)n4n3)n2c1
MW: 348.11
Fraction sp3: 0.21
HBA: 8
HBD: 1
Rotatable Bonds: 3
TPSA: 85.3
cLogP: 2.11
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-11-18

Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.375

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Cc1nnc(CNc2ccc3nnc(-c4ccccc4)n3n2)o1

WIL-UNI-d4749f31-5
0.292

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C[C@]1(c2cccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-1
0.237

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.237

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

ALP-POS-c0ee8219-1
0.218

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

ALP-POS-c0ee8219-9
0.214

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COc1ccc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2c1

ALP-POS-c0ee8219-11
0.211

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.206

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Cn1cccc1C(CC(N)=O)NC(=O)Cc1nnc2ccc(O)cn12

ALP-POS-c0ee8219-3
0.206

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

EDJ-MED-b24713dc-3
0.204

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COc1ccc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2c1

ALP-POS-c0ee8219-10
0.197

View
Cc1ccc2nc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c(F)n2c1

MAR-TRE-c8530538-67
0.189

View
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

GER-UNI-05c7e912-1
0.186

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.184

View
COc1ccc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2c1

ALP-POS-c0ee8219-12
0.182

View
O=C(Cc1nnc2ccc(O)cn12)NC(C(=O)N1CCCC1)c1ccccn1

ALP-POS-c0ee8219-2
0.181

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

MAR-TRE-c317dd82-74
0.181

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

JAG-UCB-ef2c0e8e-7
0.181

View
Cc1ccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n2c1

MAT-POS-51833a24-2
0.179

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CC(C)c1nnc2ccc(NC(=O)[C@@H](C)C(=O)O)cn12

MAR-TRE-9c797165-98
0.175

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1nnc2ccc(C(F)(F)F)cn12

ALP-POS-95f71980-30
0.173

View
COc1ccc2nnc(CC(=O)N(CC(=O)N3CCNCC3)c3ccc(-c4ccncc4)cc3)n2c1

ALP-POS-c0c213c9-2
0.172

View
NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.171

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CNCCN1C=C(F)CC(C2(c3ccc(C)cc3)CC2)C1

DAR-DIA-a80d16a0-2
0.170

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.170

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NC(=O)CC1(NC(=O)Cc2nnc3ccc(O)cn23)CCc2cccnc21

ALP-POS-c0ee8219-4
0.169

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Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-7
0.168

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.168

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O=C(NCc1nnc2c(=O)[nH]ccn12)c1ccnc2ccnn12

WIL-UNI-2a57d06c-16
0.168

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CC(C)(C)c1ccc2nnc(C(=O)C(c3cccnc3)N(C(=O)CCS)n3cc(O)nn3)n2c1

GAR-UNK-2603e714-1
0.168

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

ALP-POS-c0ee8219-5
0.167

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Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.167

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CC(NC(=O)Cc1ccc(-n2cnnn2)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-7
0.167

View
Cc1ccc(NC(=O)C(CCO)n2cc(S(C)(=O)=O)c3cc(C(=O)O)ccc32)cc1

JPB-FNM-d51b4696-1
0.165

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CC1CCCC(OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1

NJA-MAN-b9fb953f-3
0.165

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

MAR-TRE-67513f76-88
0.163

View
Cc1ccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-18
0.163

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.162

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CC(NCc1cnc2ccccn12)c1nnc2ccccn12

WIL-UNI-2a57d06c-28
0.162

View
Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.162

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CCOc1c(Cl)cc(Cl)cc1CNc1cncc(C2CC2)c1

JUL-TUD-06b2044f-56
0.160

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Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2

MAT-POS-1e0c1c67-1
0.160

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Cc1cn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-42
0.160

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc3n12

MAR-TRE-74c6519b-5
0.160

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Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.159

View
Cc1ccc(SCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1

AAR-UNI-c25c2f1e-63
0.159

View
Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.158

View
Fc1cc(F)c(Cc2cc(N3CCn4c(nnc4C(F)(F)F)C3)ncn2)cc1F

RYA-MOD-343ecd80-5
0.158

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Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.157

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Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1

WIL-UNI-2a57d06c-13
0.156

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Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.156

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.156

View
Cc1ccc(-c2cc(F)cc(S(=O)(=O)NF)c2)cc1

JON-UIO-d28d79fe-2
0.156

View
Cc1nn(C)c(Cl)c1CN1CCN(c2nnc(C(F)(F)F)s2)CC1

MAT-POS-ea426761-40
0.155

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

ALP-POS-c0ee8219-7
0.155

View
Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.154

View
Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-17
0.154

View
Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.153

View
Cc1ccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-14
0.153

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

PET-SGC-cb62ec31-1
0.153

View
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.153

View
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc32)cc1

MAR-TRE-f6f5f473-68
0.153

View
Cc1ccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-19
0.152

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.152

View
Cc1ccn2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-16
0.152

View
Cc1c(CN)nnn1CC(F)(F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-44
0.152

View
CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-94
0.152

View
Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)cc1

KOV-VNK-5e1a909f-38
0.151

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Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.151

View
CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.151

View
Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-8
0.151

View
CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1

BEN-VAN-ed886787-17
0.151

View
CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O

MAR-TRE-f6f5f473-30
0.149

View
Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.149

View
Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1

MAR-UNI-9d4da90d-4
0.149

View
CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.149

View
FC(F)(F)C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-16
0.148

View
Cc1ccc2ncnc(NCc3ccc4nonc4c3)c2c1

WIL-UNI-2a57d06c-37
0.148

View
Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.148

View
Cc1ccn2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-13
0.148

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

MAR-TRE-fd17a9b8-33
0.148

View
CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.148

View
Cc1n[nH]c(-c2ccc(C)c(NC(=O)C3CCN(C(=O)CCl)CC3)c2)n1

LON-WEI-120e5cf5-7
0.148

View
Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-bad7201a-4
0.148

View
CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.148

View
Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.148

View
Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.148

View
CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.148

View
Cc1ccn2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-20
0.147

View
Cc1ccc(-n2c(=O)n(-c3cccnc3)c(=O)c3cc(F)c(Cl)cc32)cc1

MAK-UNK-9e4a73aa-34
0.147

View
Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-9
0.147

View
CC(NC(=O)CN)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-10
0.147

View
COc1cc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2cc1OC

ALP-POS-c0ee8219-6
0.146

View
CCNCc1cn(C)nn1

AAR-POS-0daf6b7e-34
0.146

View
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

MAR-TRE-b77b7921-20
0.146

View
CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.146

View
CC(C)(C)c1ccc(N(C(=O)c2cn(C(F)(F)CO)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-10
0.146

View
Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.146

View
Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-1
0.146

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.146

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Discussion:

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