Molecule Details

WIL-UNI-2a57d06c-47 View Submission
Cn1c(NCc2cn3ccnc3s2)nc2ccccc21
Molecular Properties
SMILES:
Cn1c(NCc2cn3ccnc3s2)nc2ccccc21
MW: 283.09
Fraction sp3: 0.14
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 47.15
cLogP: 2.89
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-11-18

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

AAR-UNI-c25c2f1e-5
0.359

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.312

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.292

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

BAR-COM-655b106d-2
0.290

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

BAR-COM-655b106d-4
0.278

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.276

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.265

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.260

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

BAR-COM-655b106d-1
0.253

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.253

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

WIL-UNI-d4749f31-31
0.252

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.250

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.250

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.248

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.247

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.247

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Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C

BAR-COM-655b106d-3
0.240

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

MAR-TRE-4b834d9a-96
0.240

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CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.240

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CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1

BAR-COM-4e090d3a-33
0.234

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

WIL-UNI-d4749f31-39
0.233

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.232

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

ALP-POS-ddb41b15-8
0.228

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.227

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.226

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.224

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.223

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Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc21

WIL-UNI-d4749f31-17
0.223

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Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-bad7201a-4
0.223

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.222

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.220

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.220

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.218

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-1ef4e90e-10
0.217

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-8c7d23dc-7
0.217

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.215

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CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.214

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Fc1ccc(Cn2cnc3ccccc32)cc1

MAT-POS-162a9720-10
0.214

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Cc1ccnc(SCc2cc(=O)n3c4ccccc4nc3n2Cc2ccccc2)n1

MAR-TRE-f5c2d31c-46
0.214

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.213

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.213

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.213

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.213

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.210

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Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-7
0.210

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

PET-UNK-7374c256-1
0.210

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-7
0.210

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COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1

UNK-UNK-2ede4078-66
0.209

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

AHN-SAT-324b361c-1
0.208

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.208

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Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-8ed8d9ec-9
0.207

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.206

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Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1

AME-NAT-624a42b4-1
0.204

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.204

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.204

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

WIL-UNI-2a57d06c-44
0.204

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

WIL-UNI-d4749f31-10
0.204

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.203

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.202

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.202

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

JAR-KUA-672ec752-12
0.202

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

KEI-TRE-d5e2018a-68
0.202

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O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-42
0.202

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

SAD-SAT-f0a2747f-2
0.200

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Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.200

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.200

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

BAR-COM-4e090d3a-1
0.200

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.200

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Cn1c(=O)c2c(nc(Oc3cccc(/C=c4/sc5nc6ccccc6n5c4=O)c3)n2C)n(C)c1=O

BRU-UNI-248b30bc-50
0.200

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.200

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

ALP-POS-8ed8d9ec-3
0.198

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CC(CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21)N(C)C

RUT-UNI-630c5802-18
0.198

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CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-8
0.198

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

BEN-DND-61647d40-3
0.198

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

MAR-TRE-67513f76-2
0.198

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.198

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.198

View
Cc1cncc(N(Cc2ncc[nH]2)C(=O)Cn2c(-c3scnc3C)nc3ccccc32)c1

BAR-COM-4e090d3a-32
0.197

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Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.197

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CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1

ANO-UNK-b6bccdab-1
0.197

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CN(Cc1ccc(OCc2cccs2)cc1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-8
0.196

View
O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.196

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Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.196

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.196

View
O=C(CCCNC(=O)c1ccco1)NCCn1ccc2ccccc21

AAR-UNI-c25c2f1e-91
0.196

View
O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.196

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.196

View
COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.196

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

BAR-COM-4e090d3a-51
0.196

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.194

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

KEI-TRE-d5e2018a-74
0.194

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.194

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.194

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.193

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Cn1c(=O)oc2cc(CNc3ccc4scnc4c3)ccc21

WIL-UNI-2a57d06c-17
0.192

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COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-4b834d9a-8
0.192

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCC1

MAR-TRE-04c86cea-68
0.192

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.192

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.192

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc32)c1

JAN-GHE-f4ca5a00-7
0.192

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Discussion:

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