Molecule Details

WIL-UNI-d4749f31-40 View Submission
Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1
Molecular Properties
SMILES:
Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1
MW: 339.13
Fraction sp3: 0.25
HBA: 8
HBD: 1
Rotatable Bonds: 5
TPSA: 72.93
cLogP: 2.66
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-09-13

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

WIL-UNI-2a57d06c-44
0.460

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

AAR-UNI-c25c2f1e-63
0.360

View
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1

MAR-TRE-fffca54f-32
0.287

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O=C(Cn1cncn1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-85
0.258

View
O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.250

View
COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.237

View
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.228

View
O[C@H](Cc1cccc(Cl)c1)Cn1cncn1

JAG-UCB-cedd89ab-2
0.225

View
OC(Cc1cccc(Cl)c1)Cn1cncn1

MAT-POS-6da3605a-2
0.225

View
O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.223

View
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-46
0.221

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.220

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.218

View
O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.218

View
N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.217

View
O=C(Nc1cncc2ccccc12)N(CCn1cncn1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-24
0.216

View
CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.214

View
Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.213

View
CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.213

View
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SER-UNI-400afb01-2
0.210

View
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

JOH-UNI-114aab7b-1
0.210

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.210

View
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-66
0.210

View
Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.210

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.209

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.209

View
Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.208

View
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.208

View
CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1

AAR-UNI-c25c2f1e-90
0.208

View
C[C@H](NC(=O)CCCn1cncn1)c1ccc(-c2ccccc2)cc1

AAR-UNI-c25c2f1e-50
0.208

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.207

View
N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.207

View
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1

JOH-UNI-bfb4c0fd-1
0.206

View
O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.206

View
C=Cc1cc(NCC)ccc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-19
0.205

View
Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.204

View
CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.202

View
Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.200

View
O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1

BAR-COM-4e090d3a-35
0.200

View
Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.200

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.200

View
CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.198

View
COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.198

View
Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.198

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.198

View
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-04c86cea-73
0.196

View
CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.196

View
Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.196

View
O=C(/C=C/Cn1cncn1)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-4
0.194

View
Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.194

View
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.194

View
O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.194

View
C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.193

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.193

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.193

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.193

View
Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.192

View
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.192

View
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.192

View
O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.192

View
O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.190

View
Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.189

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.189

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.189

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.189

View
COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.189

View
Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.189

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.188

View
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.188

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

MAR-TRE-a9136c7b-100
0.188

View
CCNc1cnc(C#N)nc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-23
0.188

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

WIL-UNI-2a57d06c-35
0.188

View
Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1

WIL-UNI-d4749f31-10
0.187

View
Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.187

View
O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.187

View
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.186

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.186

View
O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-8190bb11-21
0.186

View
Cc1cc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-5
0.186

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

MAR-TRE-66ac689e-26
0.186

View
O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.186

View
O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.186

View
O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.185

View
Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-59746812-3
0.184

View
Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.184

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)cc(C#N)n1

MAK-UNK-849bee6c-21
0.184

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

MAR-TRE-799db12b-67
0.184

View
CSc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-3
0.184

View
CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2

NJA-MAN-b9fb953f-9
0.183

View
CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-35
0.183

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.183

View
Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.183

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.183

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.183

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.183

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.183

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.183

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.183

View
Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-59746812-4
0.183

View
NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.183

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Discussion:

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