Molecule Details

LON-WEI-b2874fec-11 View Submission
Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F
Molecular Properties
SMILES:
Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F
MW: 352.2
Fraction sp3: 0.63
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 41.57
cLogP: 3.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-12-09

Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(S(=O)(=O)N(C)C)c1C

LON-WEI-b2874fec-5
0.532

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CCCOc1c(Cl)cc(C(=O)N2CCC(C3CCNC3)CC2)cc1OCC

LON-WEI-b2874fec-7
0.488

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CC(C)OCc1cc(C(=O)N2CCC(C3CCNC3)CC2)ccc1F

LON-WEI-b2874fec-8
0.470

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O=C(c1ccc2[nH]c(C(F)F)nc2c1)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-14
0.452

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O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1

LON-WEI-b2874fec-4
0.434

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CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-13
0.410

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O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1

LON-WEI-b2874fec-1
0.409

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CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.405

View
O=C(c1cccc(N2CCCNC2=O)c1)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-9
0.398

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CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.395

View
CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.384

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Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1

LON-WEI-b2874fec-6
0.382

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.375

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.284

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

LON-WEI-4d77710c-32
0.284

View
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.259

View
O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1

JUL-TUD-06b2044f-57
0.250

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.241

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.238

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.238

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Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc[nH]c(=O)c3)CC2)c1C

BEN-DND-7e92b6ca-8
0.237

View
Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.237

View
Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.236

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C

ASH-SAT-43770c7d-10
0.235

View
O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.230

View
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.227

View
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.227

View
Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.227

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.226

View
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.225

View
Cc1ccnc2c1NC(=O)CN2C(=O)C1CCNCC1

MAR-TRE-7f7bb9f0-25
0.223

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.221

View
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.220

View
NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.218

View
O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.218

View
O=C(CCl)N1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-5
0.217

View
O=C(CC1CCC2CNCCC2C1)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-23
0.216

View
Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.216

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

DRA-CSI-7ec17797-2
0.214

View
O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1

GIA-UNK-995df016-15
0.213

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.213

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.212

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.212

View
COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.211

View
CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.209

View
COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.209

View
COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.209

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.209

View
Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-59
0.208

View
CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-25
0.208

View
O=C(COC1CNC1)N1CCC[C@H]2CNC[C@H]21

RAF-POL-950dada1-20
0.207

View
Cc1c[nH]cc(C(=O)N2CCN[C@@H](C)C2)c1=O

RAF-POL-950dada1-2
0.207

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.207

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.207

View
CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-2
0.206

View
O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.205

View
Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.205

View
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.205

View
CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.204

View
N#Cc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-7
0.204

View
Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1

JUL-TUD-06b2044f-119
0.204

View
CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.204

View
CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-10
0.204

View
C[C@H]1NCC[C@@H]1C(=O)N1CCC[C@H]2CNC[C@H]21

RAF-POL-9fce0577-5
0.202

View
Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.202

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.202

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-4
0.202

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

MAT-POS-916a2c5a-3
0.202

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

DRA-CSI-7ec17797-1
0.202

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

DRA-CSI-7ec17797-14
0.202

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

DRA-CSI-7ec17797-13
0.202

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

DRA-CSI-7ec17797-15
0.202

View
N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.200

View
O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.200

View
CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.200

View
CCCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-27
0.200

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.200

View
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc3c(C)cc(C)c(O)c3n1)C2

MAR-TRE-c8530538-6
0.200

View
O=C(CC[C@@H]1CCNC1=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-1
0.200

View
CCCc1c(Cl)[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-28
0.200

View
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCl)CC3)cc2)c(C)c1

DAV-UNK-07f953a2-1
0.198

View
COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.198

View
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.198

View
CCCc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-6
0.198

View
C[C@@H]1CC[C@@H]1NC(=O)N1CC[C@H](c2nc[nH]n2)C1

RAF-POL-9fce0577-4
0.198

View
ClCc1ncc(N2CCC(C3CCNCC3)CC2)[nH]1

MAR-TRE-87acfbcc-43
0.198

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.198

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.198

View
C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1

SAD-SAT-2ceae68f-3
0.196

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-be9ff7d2-55
0.196

View
Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.196

View
O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.196

View
O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.195

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-7c9d1431-8
0.195

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C

MAR-TRE-6a44bbf2-26
0.195

View
Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.195

View
NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.195

View
N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-9269dfbd-2
0.195

View
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1)N1CCN(c2ccc(F)cc2)CC1

BRU-UNI-248b30bc-10
0.195

View
CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.194

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Discussion:

Contributor: London Lab, Weizmann - Fri, 04 Dec 2020 06:16:00 +0000