Molecule Details

JUA-UNI-bc099708-3 View Submission
C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br
Molecular Properties
SMILES:
C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br
MW: 416.341
Fraction sp3: 0.5
HBA: 5
HBD: 1
Rotatable Bonds: 8
TPSA: 61.88
cLogP: 1.4736
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
MolPort: MolPort-047-476-058
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

Filter9_metal

aryl bromide

Long aliphatic chain

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

AAR-POS-0daf6b7e-10

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.583

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.323

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1

JUA-UNI-bc099708-1
0.323

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O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1

DAR-DIA-6a49afbe-5
0.315

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.308

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.300

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.298

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CNc1cc(Cl)cc(CN(CCN2CCOCC2)C(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-6
0.297

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N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.296

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.290

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.286

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.283

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.276

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.274

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.270

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.270

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O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1

BAR-COM-4e090d3a-54
0.268

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.267

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.267

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.267

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.266

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.265

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.264

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.264

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.262

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.260

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.260

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.259

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.256

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CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.254

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-02c6a514-55
0.254

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C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.253

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.253

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

JOR-UNI-2fc98d0b-1
0.252

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O=C(NCCN1CCOCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-16
0.250

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Cc1ccncc1C(C(=O)NCCN1CCOCC1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-780445ae-1
0.246

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.244

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.243

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-4
0.243

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.240

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.240

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.240

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-47
0.240

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCOCC1

MAR-TRE-fd17a9b8-20
0.239

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1

MAR-TRE-d0525fbf-26
0.238

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCN1CCOCC1

MAR-TRE-7f7bb9f0-71
0.237

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.236

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.236

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

SAD-SAT-f0a2747f-7
0.236

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.235

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.234

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

SAD-SAT-1f400d17-8
0.234

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.234

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.234

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O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1

JAR-KUA-672ec752-1
0.234

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O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.233

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C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-078a8df3-1
0.231

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.231

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.230

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COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.229

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCOCC1

MAR-TRE-67513f76-15
0.229

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.229

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.228

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.228

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.227

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.227

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-16
0.227

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.227

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.226

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CC(C)(C)c1ccc(N(C(=O)c2cn(CCN3CCOCC3)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-11
0.226

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.226

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1

ALP-POS-c0c213c9-12
0.226

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.226

View
Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.226

View
C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.223

View
C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.223

View
Cn1cc(CN(C(=O)Nc2n[nH]c3ccccc23)c2ccc(N3CCOCC3)cc2)cn1

ALP-POS-a3de0cb1-11
0.223

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.222

View
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1

MAR-TRE-a9136c7b-17
0.221

View
O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.221

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CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.220

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Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1

MAR-TRE-fd17a9b8-72
0.220

View
C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.220

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CCN3CCOCC3)nn2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-4
0.220

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c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.219

View
O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.219

View
C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.219

View
O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.218

View
NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1

MAR-TRE-3e4e6814-16
0.218

View
CC(C)(C)c1ccc(N(C(=O)c2nc(CN3CCOCC3)cs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-58
0.217

View
C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.217

View
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.217

View
O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.217

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O=C(Nc1cccnc1)C(c1cc(Br)cs1)N1CCOCC1

MAR-TRE-2fd8122f-96
0.217

View
CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.216

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.216

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C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.215

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.215

View
O=C1Cc2ccncc2N1c1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-31
0.215

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C=CC(=O)NCc1ccc(C(=O)N[C@H](CO)c2ccc(Br)c(F)c2)cc1

JUA-UNI-bc099708-4
0.215

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Discussion:

Contributor: Juan Salamanca Viloria, Universidad de Barcelona in collaboration with the Medicinal Chemistry Research Group, RCNS, Budapest - Fri, 03 Apr 2020 06:42:48 +0000