Molecule Details

LON-WEI-b2874fec-16 View Submission
O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
Molecular Properties
SMILES:
O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
MW: 376.1
Fraction sp3: 0.09
HBA: 2
HBD: 1
Rotatable Bonds: 4
TPSA: 49.41
cLogP: 4.68
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 65.0200250558461
Order Status
Shipped: 2020-12-09

O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-15
0.815

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O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-19
0.809

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O=C(Nc1ccncc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-18
0.722

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O=C(Nc1cccc(F)c1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-24
0.684

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O=C(Nc1cccnc1)[C@H](c1ccccc1)N1Cc2ccccc2C1=O

MAR-TRE-f6f5f473-31
0.671

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O=C(Nc1cccnc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-25
0.671

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-5e7d1b3e-19
0.582

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-4d77710c-19
0.582

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Cc1cccc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)n1

LON-WEI-b2874fec-17
0.580

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N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-23
0.573

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O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-22
0.562

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COCCNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-20
0.557

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O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-f8a636e2-1
0.524

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O=C(NCC1=[SH]C=CC1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-21
0.518

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CN(C)C(=O)C(CNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O)c1ccccc1

LON-WEI-b2874fec-27
0.512

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CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1

LON-WEI-b2874fec-26
0.430

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.357

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Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)cn1

MAR-TRE-f6f5f473-8
0.330

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COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.322

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.304

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COc1ccc([C@@H](CC(=O)Nc2cccnc2)N2Cc3ccccc3C2=O)cc1OC

MAR-TRE-74c6519b-63
0.303

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.290

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CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O

MAT-POS-ea426761-62
0.287

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.284

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.276

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C=CC(=O)N(c1ccc(I)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1

ALP-POS-568d9d36-1
0.276

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C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-d1c9908a-2
0.269

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.267

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C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-24
0.264

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.264

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CC(=O)N1CCN(C(C(=O)Nc2cc[nH]c(=O)c2)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-6
0.257

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C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-22
0.257

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.256

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.256

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C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-33
0.255

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.253

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1

WIL-UNI-a125ac6f-1
0.252

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O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1

MAK-UNK-0cb6a3ad-11
0.250

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O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.247

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.247

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.244

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C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-11
0.243

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O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.242

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C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-21
0.241

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O=C1CN(C(=O)C2COCC3C=CC(Cl)=CC32)Cc2ccccc21

EDJ-MED-c292668a-3
0.240

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.240

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.238

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.238

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.238

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.238

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O=C(Nc1ccc(Cl)cc1)Nc1cc[nH]c1

CAS-DEP-751a2458-4
0.237

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O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1

WIL-UNI-5578df48-9
0.237

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O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.237

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N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.236

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O=C1CN(C(=O)C2CNC(=O)C3C=CC(Cl)=CC32)Cc2ccccc21

EDJ-MED-c292668a-2
0.236

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NC(=O)C1CCN(C(=O)C(Cl)C(C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-6
0.236

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.235

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.235

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.235

View
CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-14
0.233

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O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O

JAN-GHE-d851b096-2
0.232

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O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

JAR-IMP-ed466bb3-4
0.231

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CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-20
0.231

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.231

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C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-44
0.231

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O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1

CAS-DEP-e179b1f5-3
0.230

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CC(C)OC(=O)NC[C@H](C)OC(=O)Nc1ccc(Cl)cc1

FAR-UNI-736b943a-3
0.230

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CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-7
0.230

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.229

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CCNC(=O)c1ccc(N2CCN(C(C(=O)Nc3ccc(Cl)cc3)C3CCC(O)CC3)CC2)cc1

JON-UNI-2a110085-5
0.227

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.227

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.227

View
O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.226

View
CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.226

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.225

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.225

View
O=C(OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-10
0.224

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1

RAL-MED-9a5eb9cb-3
0.224

View
CNC(=O)[C@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-4
0.224

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.224

View
O=C(Nc1ccc(Cl)cc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-16
0.223

View
O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

FAR-UNI-736b943a-7
0.222

View
O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

AAR-POS-fca48359-9
0.222

View
CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-14
0.221

View
CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.221

View
O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.221

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.221

View
O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.220

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-17
0.220

View
CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.219

View
C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.219

View
CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.218

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.218

View
O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12

BRU-UNI-418e22dc-6
0.218

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-10
0.218

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-11
0.218

View
CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-18
0.218

View
O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.217

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.217

View
CNC(=O)C(C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-2
0.217

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Discussion:

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