Molecule Details

LOR-NOR-c954e7ad-4 View Submission
CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O
Molecular Properties
SMILES:
CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O
MW: 233.07
Fraction sp3: 0.25
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 74.68
cLogP: 0.86
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1336432473
MolPort: MolPort-000-137-575
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-10-13

diketo group

Filter41_12_dicarbonyl

Ketone

O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21

LOR-NOR-c954e7ad-5
0.517

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CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.387

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.304

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Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.299

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CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-c954e7ad-3
0.294

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O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21

LOR-NOR-c954e7ad-6
0.288

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Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.280

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Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.280

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CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-30067bb9-6
0.266

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CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21

LOR-NOR-30067bb9-12
0.257

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Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21

MAD-UNK-521a29d8-1
0.256

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O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S

MAR-TRE-fd17a9b8-26
0.256

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O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21

LOR-NOR-30067bb9-18
0.250

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.246

View
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.243

View
O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21

LOR-NEU-c8f11034-5
0.243

View
O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccccc32)SC1=S

MAR-TRE-fd17a9b8-30
0.241

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cccc(Cl)c4)ccc32)c1

NAU-LAT-b0463c38-9
0.239

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.236

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cncc(C#N)c4)ccc32)c1

NAU-LAT-b0463c38-8
0.233

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.233

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.231

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CCc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-84
0.225

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CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.224

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CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-20
0.222

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COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.220

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.219

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.219

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O=C1C(=O)N(CCn2nnnc2S(=O)(=O)Cc2ccccc2)c2ccccc21

NAU-LAT-ec9c7557-4
0.218

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O=C1C(=O)N(Cc2ncon2)c2ccc(S(=O)(=O)N3CCCC3)cc21

JOE-NOR-ee0d220f-1
0.218

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Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O

LOR-NEU-c8f11034-7
0.217

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.216

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.216

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O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21

NAU-LAT-b0463c38-1
0.216

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N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1

LOR-NOR-30067bb9-11
0.212

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.211

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CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-22
0.210

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.209

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Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.207

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CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1

MAT-POS-b5746674-114
0.207

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.207

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.205

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.205

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-21
0.205

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ncon2)c1

NAU-LAT-b0463c38-6
0.204

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4Cc3ncon3)c2)N1

NAU-LAT-b0463c38-4
0.204

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.203

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.203

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

MAR-TRE-e86a56b5-5
0.203

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.200

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CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-46
0.200

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.200

View
O=C1C(=O)N(Cn2nnc3ccccc32)c2ccccc21

DAR-DIA-53551c05-8
0.200

View
Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.200

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.198

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Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.197

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.197

View
COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1

MAR-TRE-e86a56b5-32
0.197

View
O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O

LAU-OPA-3eee07c1-2
0.194

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CCN1C(=O)CC(C)(C)c2cc(NC(=O)NCCc3ccccc3)ccc21

AAR-UNI-c25c2f1e-62
0.194

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21

DAR-DIA-53551c05-2
0.193

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CCc1ccc2oc(Br)c(CC(=O)Nc3cccnc3)c2c1

MAR-TRE-f6f5f473-95
0.193

View
O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-35
0.193

View
Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21

DAR-DIA-53551c05-1
0.193

View
CCc1ccc(C(CC)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-92684b97-26
0.192

View
COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1N(Cc1ncon1)C(=O)C2=O

NAU-LAT-b0463c38-3
0.192

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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.191

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.190

View
Cn1ccn(C(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-21
0.190

View
Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1

JAN-GHE-4287bd1a-2
0.190

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

MAK-UNK-c8c8f7e2-5
0.190

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.190

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.189

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.189

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.189

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.189

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.188

View
CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-69
0.188

View
O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-22
0.188

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O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1

WEI-UNI-64684f14-3
0.188

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CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-26
0.188

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.188

View
CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.187

View
CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.187

View
CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.187

View
O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-37
0.186

View
O=C1NC(CC(=O)N2CC3(CC(OCc4ccccc4)C3)C2)c2ccccc21

COM-UCB-8c7d23dc-11
0.186

View
Cn1ccn(C(Cc2ccc(O)c(F)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-13
0.185

View
O=C1C(=O)N(CCCOc2ccc(Cl)cc2)c2ccccc21

LOR-NOR-30067bb9-3
0.185

View
O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21

DAR-DIA-53551c05-6
0.185

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.185

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Cn1ccn(C(Cc2ccc(O)c(I)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-30
0.185

View
CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.185

View
Cn1ccn(C(CCS(C)(=N)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-62
0.184

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.184

View
O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21

DAR-DIA-53551c05-9
0.184

View
COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.183

View
CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.183

View
Cn1ccn(C(Cc2ccc(O)c(N)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-24
0.183

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CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.183

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Discussion:

Contributor: Lori Ferrins, Northeastern University - Wed, 07 Oct 2020 02:50:01 +0000