Molecule Details

WIL-UNI-d4749f31-27 View Submission
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21
Molecular Properties
SMILES:
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21
MW: 355.06
Fraction sp3: 0.06
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 94.2
cLogP: 2.48
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-07-29

Hetero_hetero

O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ncccc4c3)cccc2c1)C(F)(F)F

ARI-TAT-5792557e-8
0.296

View
Cn1c(=O)oc2cc(CNc3ccc4scnc4c3)ccc21

WIL-UNI-2a57d06c-17
0.291

View
Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.277

View
O=C(O)Cn1c(=O)oc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-1
0.257

View
CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-11
0.250

View
COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

MAR-TRE-3159af1a-57
0.250

View
Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1

IND-SYN-5e5c1c3e-4
0.242

View
Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1

IND-SYN-a2b2ab0e-4
0.242

View
O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)[nH]c3c2)ccc1F

WIL-UNI-1faa9b10-57
0.240

View
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-70
0.239

View
Cc1nc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2o1

WIL-UNI-2a57d06c-8
0.236

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl

MAR-TRE-2fd8122f-85
0.236

View
CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.232

View
Cc1noc2ncc(NS(=O)(=O)c3cnc4onc(C)c4c3)cc12

WIL-UNI-2a57d06c-24
0.232

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.231

View
Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21

SER-UNI-985a0e14-3
0.230

View
Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-61
0.228

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1

MAR-TRE-2fd8122f-71
0.226

View
CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-7
0.225

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

KEI-TRE-d5e2018a-28
0.223

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

MAR-TRE-f6f5f473-29
0.223

View
O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1

WIL-UNI-d4749f31-18
0.223

View
O=C(N(c1cccnc1)c1cnc(-c2ccc3ncccc3c2)[nH]1)n1ccnc1

IAN-BAS-a0d88a3d-1
0.222

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.222

View
Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1

WIL-UNI-2a57d06c-44
0.220

View
COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.220

View
COc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-11
0.219

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

UNK-UNK-2ede4078-80
0.219

View
O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1

IAN-BAS-b0010df8-1
0.218

View
Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21

WIL-UNI-2a57d06c-7
0.218

View
Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5cccc(F)c5)cc34)[nH]c2c1

VOL-CHA-cc800c76-4
0.217

View
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1

MAR-TRE-9c797165-62
0.216

View
CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-56
0.213

View
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.212

View
NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.208

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.207

View
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.207

View
NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.206

View
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.206

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)C5CC5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-2
0.205

View
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

AAR-POS-0daf6b7e-42
0.205

View
Cc1cc(-c2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c(C)o2)[nH]n1

MAT-POS-b5746674-39
0.204

View
O=S(=O)(Nc1nsc2ccccc12)c1ccc2ccccc2c1

JAR-KUA-672ec752-6
0.204

View
Cn1c(NC(=O)c2cccnc2-n2cccn2)nc2cc(F)ccc21

WIL-UNI-d4749f31-39
0.204

View
CS(=O)(=O)Nc1ccc2c(c1)c(=O)n(-c1cncc(N)c1)c(=O)n2-c1ncc[nH]1

NEH-REV-83a5a839-1
0.203

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-19
0.202

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.202

View
Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.202

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-7
0.202

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-6
0.200

View
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(OC)ccc4oc3=O)cc2)s1

MAT-POS-b5746674-76
0.200

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

MAR-TRE-f6f5f473-67
0.200

View
COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.198

View
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.198

View
Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.198

View
Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.198

View
Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.198

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.197

View
O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1

MAR-LAB-ff9967db-18
0.197

View
Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc21

WIL-UNI-2a57d06c-19
0.196

View
O=C(NS(=O)(=O)c1cc(Cl)cc2cccnc12)c1cncnc1

MAR-TRE-799db12b-30
0.196

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

ROD-LAS-d5538ff9-2
0.196

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-5
0.195

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-3
0.195

View
O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.194

View
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc2cccnc12

LON-WEI-5e7d1b3e-41
0.193

View
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc2cccnc12

LON-WEI-4d77710c-41
0.193

View
O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.193

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC

MAR-TRE-4b834d9a-98
0.193

View
CCCn1c(=O)[nH]c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-79
0.193

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NC(C)(C)C)c2=O)cc1OC

MAR-TRE-d0525fbf-24
0.192

View
Cn1cnc(S(=O)(=O)N2CCC[C@H](n3c(=O)n(C)c4cccnc43)C2)c1

MAR-TRE-9c797165-73
0.191

View
O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.190

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

MAR-LAB-ff9967db-7
0.188

View
O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.188

View
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

MAR-TRE-3724962b-21
0.187

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-4
0.187

View
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O

HAO-BIO-c9aafde3-5
0.185

View
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

MAR-TRE-f5c2d31c-45
0.185

View
CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.185

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.185

View
Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1

JAN-GHE-83b26c96-21
0.184

View
CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.183

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.183

View
CN(C)c1cccc(C(=O)Nc2cccnc2SCCN2CCCCC2)c1

MAR-TRE-b77b7921-73
0.183

View
O=C(NS(=O)(=O)c1cccc2ncccc12)c1cncnc1

MAR-TRE-92684b97-90
0.183

View
Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.183

View
Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.183

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.183

View
CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.183

View
COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.183

View
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.183

View
COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1

ALP-POS-88a7a97e-41
0.183

View
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1

MAR-TRE-f5c2d31c-50
0.182

View
CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3cccnc3)c2)CC1

MAK-UNK-009ebe36-2
0.182

View
C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.182

View
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.181

View
CC(NC(=O)c1nccc2cccnc12)c1ccc2[nH]c(=O)oc2c1

WIL-UNI-d4749f31-29
0.181

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

MAR-TRE-b77b7921-57
0.180

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C)c3)c2=O)cc1OC

MAR-TRE-04c86cea-15
0.180

View

Discussion:

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