Molecule Details

WIL-UNI-2a57d06c-3 View Submission
Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1
MW: 338.11
Fraction sp3: 0.19
HBA: 8
HBD: 1
Rotatable Bonds: 3
TPSA: 107.84
cLogP: 1.22
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-11-18

Filter82_pyridinium

Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1

WIL-UNI-2a57d06c-4
0.388

View
Cn1ncc2c(=O)n(CC(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)cnc21

EDJ-MED-ee07cf00-3
0.379

View
Cn1ncc2c(=O)n(CC(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc21

ALP-UNI-dbbfd3db-16
0.366

View
Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.304

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

MAR-TRE-9c797165-60
0.301

View
Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1

WIL-UNI-2a57d06c-35
0.289

View
CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.279

View
COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.276

View
Cc1nc2cc(C(=O)NNc3ccnc4cccnc34)ccc2o1

WIL-UNI-2a57d06c-45
0.272

View
O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.266

View
O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl

MAR-TRE-67513f76-54
0.264

View
Cc1nc2cc(C(=O)NNc3nc4ccncc4s3)ccc2o1

WIL-UNI-d4749f31-42
0.263

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.260

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.260

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.260

View
O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.257

View
O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.257

View
Cc1cc(C)cc(NC(=O)Cn2cncc2C)c1

JAG-UCB-a3ef7265-12
0.253

View
Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1

JAG-UCB-ef2c0e8e-3
0.252

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

MAR-TRE-7f7bb9f0-50
0.252

View
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.250

View
Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.248

View
Cc1nc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2o1

BRU-THA-92256091-68
0.246

View
Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1

WIL-UNI-2a57d06c-40
0.239

View
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.239

View
Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.239

View
Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.235

View
COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.235

View
CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.235

View
Cc1cc(NC(=O)Cn2cncc2C)cc(C)c1Cl

JAG-UCB-a3ef7265-22
0.232

View
N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.232

View
O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.232

View
C[C@H](N)CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-43
0.231

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(C)c3)c3cccnc3n2n1

MAR-TRE-67513f76-52
0.231

View
Cc1nn(C)c2ncc(NC(=O)c3ccnc4c3nnn4C)cc12

WIL-UNI-2a57d06c-14
0.228

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

MAR-TRE-2fd8122f-62
0.228

View
CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-44
0.228

View
CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67
0.228

View
COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.227

View
Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1

JAG-UCB-a3ef7265-13
0.227

View
CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.225

View
Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.225

View
Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O

MAR-TRE-d0525fbf-10
0.225

View
Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.225

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(F)c3)c3cccnc3n2n1

MAR-TRE-67513f76-76
0.225

View
Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.224

View
Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc21

WIL-UNI-2a57d06c-19
0.224

View
Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.224

View
Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc3n12

MAR-TRE-7f7bb9f0-7
0.223

View
Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.220

View
O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.220

View
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cnc21

MAR-TRE-4b834d9a-90
0.220

View
Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.219

View
NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.218

View
O=C(CNC(=O)c1cncnc1)Nc1ccc2c[nH]nc2c1

MAR-TRE-a9136c7b-51
0.218

View
Cc1cc(C)cc(NC(=O)Cn2nc3c(N4CCc5ccccc5C4)nccn3c2=O)c1

MAT-POS-b5746674-45
0.217

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1Cl

MAR-TRE-74c6519b-99
0.217

View
COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-30
0.217

View
Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.216

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1Cl

MAR-TRE-d0525fbf-56
0.216

View
Cc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-f6f5f473-59
0.216

View
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O

MAR-TRE-fffca54f-83
0.215

View
Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1

MAR-TRE-f5c2d31c-78
0.215

View
Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-4b834d9a-37
0.215

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-48
0.215

View
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-3
0.214

View
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21

MAR-TRE-67513f76-78
0.214

View
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1cccnc1)CS2

MAR-TRE-7f7bb9f0-53
0.214

View
Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1

GAB-REV-70cc3ca5-22
0.214

View
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1

MAR-TRE-74c6519b-28
0.213

View
O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.213

View
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cn1

MAR-TRE-74c6519b-53
0.213

View
O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)Nc1cccnc1

MAR-TRE-4b834d9a-74
0.213

View
Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.212

View
NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.212

View
CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-b77b7921-90
0.211

View
Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12

UNK-UNK-2ede4078-73
0.211

View
CCc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-f6f5f473-44
0.211

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)Nc1ccc2scnc2c1

NIR-WEI-dcc3321b-3
0.211

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

MAR-TRE-67513f76-2
0.211

View
CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.210

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

WIL-UNI-2a57d06c-29
0.210

View
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-64
0.210

View
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1

MAR-TRE-3e4e6814-29
0.210

View
Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.210

View
COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.209

View
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

MAR-TRE-b77b7921-63
0.209

View
CC(C)N(C)c1ncnc2c1cnn2C

AAR-POS-0daf6b7e-40
0.208

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-7f7bb9f0-93
0.208

View
Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.208

View
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

MAR-TRE-fffca54f-33
0.208

View
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.208

View
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.207

View
COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21

BAR-COM-0f94fc3d-60
0.207

View
Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.207

View
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.207

View
Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.206

View
COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.205

View
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.205

View
Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

MAR-TRE-f5c2d31c-17
0.205

View

Discussion:

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