Molecule Details

RED-RED-10c9212c-16 View Submission
Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl
Molecular Properties
SMILES:
Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl
MW: 315.04
Fraction sp3: 0.46
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 31.92
cLogP: 4.16
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2021-06-23
Synthesis Location: enamine
Shipped: 2021-07-28

NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.256

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.241

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O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1

RED-RED-10c9212c-40
0.239

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.229

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Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.228

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-2
0.223

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O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1

BEN-BAS-2a1e3b25-1
0.223

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CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.222

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.221

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CCC(=O)N1CCN(Cc2cc(F)c(Cl)c3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-23
0.220

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.219

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.217

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.214

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.212

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.212

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.211

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1

BEN-VAN-c986b20b-13
0.211

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.208

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.207

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.205

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NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-8
0.205

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NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-6
0.205

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Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.205

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O=C(Cl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-2
0.204

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.204

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NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-10
0.202

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NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-5
0.202

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Clc1ccc(CN2CCc3nnc(CN4CCOCC4)n3CC2)cc1Cl

JUL-TUD-06b2044f-147
0.202

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Cc1n[nH]c(C(=O)N2CCC3CN(Cc4nnsc4Cl)CC32)c1O

KUS-THE-322b9b63-1
0.202

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.202

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-1
0.200

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.200

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.200

View
Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.200

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.200

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.198

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Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1

ASH-SAT-43770c7d-5
0.198

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Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.196

View
O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.196

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.196

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NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.196

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O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1

JUL-TUD-06b2044f-128
0.196

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NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.196

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.196

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.193

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O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1

AHN-SAT-de2502ba-15
0.193

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.192

View
O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.191

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.190

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.190

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.190

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.190

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.190

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CC[C@@H]1CN=C(NCc2ccccc2CN2CCN(CC)CC2)N1

FRA-BIO-8bf1eac9-11
0.189

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.188

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.188

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.188

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.188

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.188

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O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-29
0.187

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.186

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.185

View
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.185

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.185

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1

JUL-TUD-06b2044f-68
0.185

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

MAR-TRE-a9136c7b-89
0.185

View
N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.184

View
O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.184

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c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.184

View
O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCN(CCO)CC3)cc2)[nH]1

MAR-TRE-c8530538-62
0.184

View
CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-7
0.184

View
NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-6
0.183

View
O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.183

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

SAD-SAT-5b1897b2-2
0.183

View
NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1

MAK-UNK-1cb0e944-13
0.183

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.183

View
O=C(Nc1cncc2ccccc12)C1CCN(Cc2ccn[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-6
0.183

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

DRR-IMP-38dce17f-6
0.182

View
O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.182

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.181

View
O=c1ccccn1Cc1snnc1C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-5
0.181

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.181

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Cl)s4)CC3)CC2)cc1

WAR-XCH-b6889685-14
0.181

View
OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1

SAL-INS-3161d1be-4
0.181

View
N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.181

View
N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.181

View
O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.181

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.181

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.181

View
O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-1
0.180

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CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-83e03154-1
0.180

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.180

View
O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O

NEH-REV-107bcf72-4
0.180

View
CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.179

View
O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.179

View
O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.179

View
O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.179

View
O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.179

View
CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.179

View
c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.178

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Discussion:

Contributor: Redesign Science, Redesign Science - Sun, 04 Jul 2021 02:13:50 +0000