Molecule Details

LON-WEI-b2874fec-18 View Submission
O=C(Nc1ccncc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
Molecular Properties
SMILES:
O=C(Nc1ccncc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
MW: 343.13
Fraction sp3: 0.1
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 62.3
cLogP: 3.42
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-12-09

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

LON-WEI-b2874fec-15
0.788

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

LON-WEI-b2874fec-19
0.732

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

LON-WEI-b2874fec-16
0.722

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

LON-WEI-b2874fec-25
0.716

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

MAR-TRE-f6f5f473-31
0.716

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

LON-WEI-5e7d1b3e-19
0.606

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

LON-WEI-4d77710c-19
0.606

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

LON-WEI-b2874fec-17
0.600

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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
0.542

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

MAR-TRE-2fd8122f-90
0.348

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

MAR-TRE-f6f5f473-8
0.344

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

MAR-TRE-74c6519b-63
0.340

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.329

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

MAR-TRE-e86a56b5-84
0.322

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.312

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O=C(Nc1ccncc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

DAV-CRI-1c77f7a9-7
0.310

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

BEN-DND-03406596-12
0.284

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.284

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

BEN-DND-03406596-11
0.284

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.284

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

MAT-POS-ea426761-62
0.275

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.267

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.267

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.267

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

BEN-DND-f6031113-17
0.261

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

BEN-DND-f6031113-10
0.258

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

MAR-TRE-3e4e6814-93
0.253

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

BEN-DND-031a96cc-2
0.253

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.250

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

BEN-DND-f6031113-11
0.248

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.247

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.247

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.247

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.247

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CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-21
0.246

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

JAN-GHE-d851b096-2
0.245

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.245

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.245

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.245

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.245

View
CNC(=O)[C@H]([C@H](C)O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-22
0.243

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-11
0.240

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)c1cccnc1

RAL-MED-9a5eb9cb-9
0.238

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

BEN-DND-f6031113-19
0.238

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
0.238

View
CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1

BAR-COM-4e090d3a-53
0.238

View
CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.237

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

BEN-DND-f6031113-2
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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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-4b834d9a-81
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

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

BEN-DND-f6031113-9
0.236

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

BEN-DND-f6031113-6
0.236

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.233

View
Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.233

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-23
0.233

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C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.232

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C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.232

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.232

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

BEN-DND-f6031113-20
0.231

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

EDJ-MED-c292668a-3
0.229

View
O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.228

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O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.228

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

BAR-COM-655b106d-2
0.228

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

BEN-DND-f6031113-12
0.226

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

BEN-DND-f6031113-13
0.226

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CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-16
0.225

View
CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.225

View
CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.224

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O=C(NC(C(=O)Nc1cn[nH]c1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-14
0.224

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.224

View
CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-23
0.224

View
CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-22
0.224

View
COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.223

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

MAR-LAB-efb042c5-2
0.223

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

BEN-DND-f6031113-14
0.223

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-17
0.223

View
CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-8
0.223

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.222

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.222

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-10
0.221

View
CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.221

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.221

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

NAU-LAT-a5c7d7cb-6
0.221

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-1
0.220

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)CCC2)c1cccnc1

LON-WEI-adc59df6-11
0.220

View
O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.220

View
Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.220

View
Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.220

View
CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.220

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.220

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Discussion:

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