Molecule Details

WIL-UNI-2a57d06c-11 View Submission
CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1
Molecular Properties
SMILES:
CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1
MW: 323.12
Fraction sp3: 0.24
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 55.63
cLogP: 3.43
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-11-18

C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.333

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Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21

WIL-UNI-2a57d06c-7
0.307

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.300

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.292

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.290

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.283

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.281

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.258

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.257

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.255

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CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1

WIL-UNI-d4749f31-35
0.250

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.250

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.248

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.248

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.248

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Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc21

WIL-UNI-2a57d06c-19
0.245

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.245

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.245

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.242

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.242

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.242

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.240

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.240

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.239

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.238

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.234

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.231

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.231

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1

RAM-SYN-2a37ce6c-7
0.228

View
CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.225

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.223

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.222

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.220

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.220

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

EDJ-MED-ee07cf00-3
0.220

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.219

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.216

View
O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.216

View
O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.216

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

MAR-TRE-b77b7921-67
0.216

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.215

View
CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1

RAM-SYN-2a37ce6c-6
0.214

View
CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.213

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O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.213

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

MAT-POS-ea426761-82
0.212

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

LON-WEI-ff7b210a-8
0.212

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14
0.212

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-1
0.212

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.210

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.210

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.208

View
C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.208

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

MAR-TRE-4b834d9a-90
0.207

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.206

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.206

View
Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.205

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

BAR-COM-4e090d3a-62
0.204

View
CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C

WIL-UNI-d4749f31-31
0.204

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c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1

JAR-KUA-672ec752-9
0.202

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CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C

MAR-LAB-ff9967db-2
0.200

View
Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21

AAR-UNI-c25c2f1e-5
0.200

View
CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-3
0.200

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.200

View
CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-22
0.200

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

MAR-TRE-67513f76-78
0.200

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Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.198

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.198

View
O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12

MAR-TRE-aca67d11-49
0.198

View
O=P(O)(O)Oc1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-c6f69784-1
0.198

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Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.197

View
COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.197

View
CC1(C)Cc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C(C)(C)N1

MAR-TRE-f5c2d31c-26
0.196

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

BEN-DND-61647d40-3
0.196

View
N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.194

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.194

View
Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.193

View
N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.191

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C=CC(=O)N(c1cc(C(C)(C)C)nn1C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-11
0.191

View
Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.191

View
Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.191

View
Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.191

View
N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.189

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

MAR-TRE-3e4e6814-1
0.189

View
CC(C)n1ncc2cc(NC(=O)[C@H]3CCS(=O)(=O)C3)cnc21

MAR-TRE-3e4e6814-89
0.189

View
CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.188

View
CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.188

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.188

View
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC(C)c1cccc(F)c1

AUS-ARG-7cfdce8f-12
0.188

View
CS(=O)(=O)NCCc1ccc2nc(N)sc2c1

ANT-DIA-b7f58f21-6
0.188

View
C=CC(=O)N(c1cc(C(C)(C)C)nn1C(C)C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-13
0.188

View
CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.188

View
COCC(NC(=O)c1cncnc1)c1cc2ccccc2s1

MAR-TRE-92684b97-93
0.187

View
CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

MIC-UNK-f2576da4-1
0.187

View
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)c4ccccc4)cc23)CC1

NIC-UNI-f08e2453-1
0.186

View
O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.186

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

BEN-DND-61647d40-13
0.186

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

BEN-DND-02317c5c-11
0.186

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.186

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

JIN-POS-6dc588a4-1
0.186

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

MAR-TRE-f6f5f473-83
0.186

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Discussion:

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