Molecule Details

WIL-UNI-2a57d06c-28 View Submission
CC(NCc1cnc2ccccn12)c1nnc2ccccn12
Molecular Properties
SMILES:
CC(NCc1cnc2ccccn12)c1nnc2ccccn12
MW: 292.14
Fraction sp3: 0.19
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 59.52
cLogP: 2.23
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-11-18

Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1

WIL-UNI-2a57d06c-13
0.395

View
O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.381

View
CC(NC(=O)c1c(Cl)nc2ccccn12)c1nnc2ccccn12

WIL-UNI-d4749f31-28
0.379

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

MAR-TRE-a9136c7b-67
0.369

View
C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12

AAR-UNI-c25c2f1e-26
0.357

View
CC(NC(=O)c1ccc2oc(=S)[nH]c2c1)c1nnc2ccccn12

WIL-UNI-d4749f31-45
0.347

View
CC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc2ccccn12

TAT-ENA-80bfd3e5-48
0.333

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

MAR-TRE-c8530538-12
0.330

View
CCSc1cccc(CC(=O)Nc2cnc3ccccn23)c1

CAR-UNK-140e3209-1
0.281

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.264

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12

BEN-DND-02317c5c-1
0.264

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

ALP-POS-8ed8d9ec-16
0.255

View
CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-4
0.250

View
CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.248

View
CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.248

View
CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.248

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-a3de0cb1-10
0.245

View
Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.240

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.239

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.239

View
O=C(NS(=O)(=O)c1cnc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-87
0.239

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.239

View
O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.237

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-2
0.231

View
CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.230

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.229

View
c1cc(CN2CCCC(c3nnc4ccccn34)C2)n2ccnc2c1

WIL-UNI-d4749f31-32
0.229

View
CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1

SER-UNI-985a0e14-4
0.226

View
O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.225

View
O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.223

View
O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.223

View
CN(C)c1ccc(N(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-3
0.223

View
O=C(CCSc1ccccc1F)NCCn1nc2ccccn2c1=O

AAR-UNI-c25c2f1e-48
0.221

View
O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1

MAR-TRE-c8530538-51
0.221

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnc3ccccn23)cc1

ALP-POS-02c6a514-34
0.220

View
O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.219

View
O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21

EDJ-MED-827e7cb4-7
0.219

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.219

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.219

View
O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.219

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.217

View
Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1

UNK-UNK-2ede4078-79
0.216

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-4
0.213

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-7
0.213

View
CN(Cc1nnc2ccccn12)C(=O)N(Cc1cccs1)c1ccc(Br)cc1

AAR-POS-8a4e0f60-11
0.213

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

AAR-UNI-c25c2f1e-17
0.212

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

AAR-UNI-c25c2f1e-85
0.212

View
CC(NC(=O)c1cncnc1)c1cccc(-n2cccn2)c1

MAR-TRE-66ac689e-45
0.208

View
O=C(NS(=O)(=O)c1c(Cl)nc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-68
0.206

View
Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.198

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

MAR-TRE-67513f76-88
0.198

View
Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12

BAR-COM-4e090d3a-9
0.197

View
COC(=O)C(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-5
0.195

View
C[C@H](NC(=O)NCCNc1ccccc1)c1cccc(-n2ccnc2)c1

AAR-UNI-c25c2f1e-67
0.194

View
C[C@H](NC(=O)Cn1c(=O)c2nncn2c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-76
0.194

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccncn12

EDJ-MED-6e43a462-6
0.194

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

BAR-COM-4e090d3a-62
0.194

View
COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.192

View
Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.191

View
Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12

BAR-COM-4e090d3a-1
0.190

View
Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.190

View
Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.190

View
CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1

ROD-LAS-d5538ff9-2
0.190

View
CCn1c(=O)c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-3
0.188

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

KEI-TRE-d5e2018a-11
0.188

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

MAR-TRE-d0525fbf-35
0.188

View
CCn1ncnc1C(C)NC(=O)C(=O)c1cccn1C

MAT-POS-ea426761-28
0.188

View
CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-5
0.188

View
Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.187

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

MAR-TRE-c8530538-41
0.187

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

MAR-TRE-9c797165-98
0.187

View
CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.186

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2cccnc2)c2cccnc2)cc1

ALP-POS-88a7a97e-4
0.186

View
O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-1
0.186

View
Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.186

View
CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21

BAR-COM-4e090d3a-51
0.184

View
O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

BEN-DND-02317c5c-9
0.184

View
O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.184

View
O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.183

View
Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.183

View
Cc1nc(C)c(CC(=O)N2CCCC(c3nnc4ccccn34)C2)c(=O)[nH]1

MAR-TRE-c8530538-82
0.183

View
CC(C)(C)c1ccc(N(C(=O)c2cn3ccccc3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-45
0.181

View
CCC(=O)Nc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-11
0.180

View
CCc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-4b834d9a-87
0.180

View
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-40
0.180

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

EDJ-MED-b24713dc-3
0.180

View
Cc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-b24713dc-1
0.180

View
C=CC(=O)NC(C(=O)NCc1ccc2ccccc2c1)c1cccnc1

NIM-UNI-bb9030bf-8
0.179

View
CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1

NAU-LAT-a5c7d7cb-5
0.179

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

MAR-TRE-799db12b-63
0.179

View
CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.179

View
C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.178

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

EDJ-MED-b24713dc-4
0.178

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

ALP-POS-bad7201a-11
0.178

View
CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-14
0.178

View
CC(C)c1ccc(CNC(=O)Cn2c(=O)c3nncn3c3ncccc32)cc1

MAR-TRE-04c86cea-4
0.177

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

MAR-TRE-8190bb11-8
0.176

View
Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1

MAR-TRE-c8530538-29
0.176

View
O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.176

View
O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.176

View

Discussion:

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