Molecule Details

JAG-UCB-1d922829-6 View Submission
CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1
Molecular Properties
SMILES:
CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1
MW: 388.06
Fraction sp3: 0.18
HBA: 2
HBD: 1
Rotatable Bonds: 4
TPSA: 49.41
cLogP: 4.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-042-941-867
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Ordered: 2020-05-30
Synthesis Location: molport
Shipped: 2020-08-05

high halogen content (>3)

CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1

JAG-UCB-1d922829-4
0.714

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CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C#N)c1

JAG-UCB-1d922829-5
0.649

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.326

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O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.323

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

DRA-CSI-47e38074-9
0.319

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1

BEN-VAN-ed886787-17
0.309

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)c(Cl)c1

MAR-TRE-7f7bb9f0-40
0.308

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.304

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

RAL-MED-9a5eb9cb-13
0.301

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(F)c(Cl)c1

MAR-TRE-d0525fbf-49
0.300

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COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-64
0.265

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.263

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Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-4d77710c-23
0.263

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Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-23
0.263

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.261

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.261

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.256

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.255

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.255

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.255

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.253

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.253

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.253

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1

LON-WEI-adc59df6-15
0.252

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.250

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CC(C)(C)c1ccc(NC(=O)CN(C(=O)c2ccco2)c2cc(F)cc(OC3CC(=O)N3)c2)cc1

ROB-UNI-83ecb295-1
0.248

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1

IND-SYN-6c8299e8-2
0.247

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
0.245

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.242

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.239

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CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1

MAR-LAB-ff9967db-31
0.236

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.235

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CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-5
0.234

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O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1

MAT-POS-b5746674-73
0.234

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(Cl)c3)ccc2Cl)n1

BEN-VAN-ed886787-18
0.232

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

MAK-UNK-0cb6a3ad-11
0.232

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.231

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1

MAR-UCB-195bc32d-35
0.231

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.230

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.230

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.230

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.229

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.229

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Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1

EDG-MED-0da5ad92-20
0.229

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

MAR-TRE-4b834d9a-16
0.228

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-7
0.228

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.226

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.226

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.226

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.224

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.224

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.224

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.224

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.224

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CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33
0.224

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.224

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.223

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CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.222

View
CN(C(=O)Cc1cc(F)c(F)cc1F)C(CCO)c1ccc(F)c(Cl)c1

JUL-TUD-06b2044f-121
0.222

View
COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.221

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Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O

ROD-LAS-d5538ff9-1
0.221

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CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-22
0.221

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.221

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C

JAG-UCB-a3ef7265-4
0.221

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Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C

JAG-UCB-a3ef7265-5
0.221

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl

KEI-TRE-d5e2018a-89
0.220

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.220

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COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1

BRU-UNI-248b30bc-29
0.220

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C=CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1

SAD-SAT-f0a2747f-7
0.219

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.219

View
O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.219

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-5
0.218

View
Cc1cc(NC(=O)N(CCC2CCCCC2)c2cccc(Cl)c2)cc(OC2CC(=O)N2)c1

RAY-UNI-5365d7e5-1
0.218

View
N=C(N)CCN(C(=O)Nc1cccnc1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-2
0.218

View
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.218

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-6
0.217

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.217

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.217

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.217

View
O=C(Oc1cccnc1)N(c1cccc(C(F)(F)F)c1)c1cccc2c1CCOC2

ROB-UNI-f098ae62-1
0.217

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

JAN-GHE-83b26c96-23
0.216

View
O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.215

View
O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.214

View
Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1

NAU-LAT-3f5f3993-8
0.214

View
O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.214

View
Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.214

View
O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-22
0.214

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COC(=O)c1cc(NC(=O)NC(CO)c2cccc(F)c2)ccc1Cl

WIL-UNI-1faa9b10-31
0.214

View
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.214

View
O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-9
0.213

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.213

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.213

View
CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-11
0.213

View
O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.213

View
COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.213

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.213

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

MAK-UNK-6ca90168-24
0.213

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(C)c3)c3cccnc3n2n1

MAR-TRE-67513f76-52
0.212

View
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC(C)c1cccc(F)c1

AUS-ARG-7cfdce8f-12
0.212

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.212

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Discussion:

Contributor: Jag Heer, UCB - Fri, 29 May 2020 23:51:28 +0000