Molecule Details

LOR-NOR-c954e7ad-3 View Submission
CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21
Molecular Properties
SMILES:
CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21
MW: 295.02
Fraction sp3: 0.38
HBA: 2
HBD: 0
Rotatable Bonds: 3
TPSA: 37.38
cLogP: 3.02
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4127676933
MolPort: MolPort-000-880-637
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 24.2785993845437
Order Status
Shipped: 2020-10-13

diketo group

Filter9_metal

Filter41_12_dicarbonyl

aryl bromide

Ketone

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

LOR-NOR-c954e7ad-1
0.485

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

LOR-NOR-30067bb9-6
0.457

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

LOR-NOR-30067bb9-18
0.448

View
CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O

LOR-NOR-c954e7ad-4
0.294

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

LOR-NOR-c954e7ad-2
0.286

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

LOR-NEU-c8f11034-7
0.284

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

MAR-TRE-fd17a9b8-26
0.279

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

LOR-NEU-c8f11034-9
0.278

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

MAR-TRE-0fda4e82-26
0.275

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

LOR-NEU-c8f11034-5
0.271

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

LOR-NOR-c954e7ad-5
0.268

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

LOR-NEU-c8f11034-2
0.264

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

DAR-DIA-53551c05-1
0.263

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

LOR-NOR-30067bb9-9
0.262

View
O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.258

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-19
0.256

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

DAR-DIA-53551c05-9
0.250

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

MAD-UNK-521a29d8-1
0.250

View
COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.247

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

LOR-NOR-c954e7ad-6
0.247

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

LOR-NOR-30067bb9-7
0.244

View
O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.235

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

LOR-NOR-30067bb9-12
0.234

View
O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.233

View
COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.231

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

JOE-NOR-ee0d220f-1
0.227

View
COC(=O)c1cc(Br)cc2c1NC(=O)C2=O

LOR-NOR-30067bb9-15
0.225

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

LOR-NOR-30067bb9-3
0.225

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

OLE-CAR-5b17bec5-6
0.221

View
O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.219

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

NAU-LAT-b0463c38-8
0.215

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

LOR-NOR-30067bb9-8
0.214

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

DAR-DIA-53551c05-21
0.214

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

NAU-LAT-ec9c7557-4
0.213

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

NAU-LAT-b0463c38-6
0.213

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

NAU-LAT-b0463c38-1
0.211

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

DAR-DIA-53551c05-5
0.211

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

LOR-NOR-30067bb9-17
0.210

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

LOR-NOR-30067bb9-11
0.207

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

NAU-LAT-b0463c38-9
0.207

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

LOR-NOR-30067bb9-5
0.202

View
N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1

LOR-NOR-30067bb9-10
0.200

View
Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.200

View
O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-20
0.198

View
O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Br)cc1

NAU-LAT-1b663c1e-5
0.198

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

DAR-DIA-53551c05-8
0.195

View
CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.192

View
O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Cl)cc1

NAU-LAT-1b663c1e-4
0.188

View
Cc1ccncc1N(CC(C)C)C(=O)N1CC2(CCNCC2)c2ccc(Br)cc21

MAR-UNK-3cb74d1d-1
0.186

View
CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-6
0.184

View
CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-1
0.184

View
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1

HAO-BIO-c9aafde3-10
0.183

View
Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-4d77710c-4
0.183

View
Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-5e7d1b3e-4
0.183

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

DAR-DIA-53551c05-6
0.181

View
CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.179

View
NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1

RAI-NOV-2f6a9876-5
0.179

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

NAU-LAT-b0463c38-4
0.178

View
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12

MAR-TRE-ebcc4ad6-29
0.176

View
CCN1C(=O)C2(CCN(C(=O)NCCC(C)C)CC2)c2ccccc21

MAT-POS-b5746674-2
0.176

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

DAR-DIA-53551c05-2
0.176

View
O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1cccc(Br)c1

NAU-LAT-1b663c1e-7
0.176

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

MAR-TRE-36bf7dba-35
0.174

View
CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.173

View
CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.172

View
CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-39
0.172

View
Cc1cc(CC(C)C)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-4
0.171

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

DRR-IMP-dff87f5e-7
0.171

View
NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.171

View
O=C(COc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccc(Br)cc21

NAU-LAT-1b663c1e-6
0.170

View
O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-85
0.170

View
O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.169

View
O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.169

View
CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.169

View
C[C@@H](N)C(=O)[C@H]1Cc2c(ccc(F)c2-c2cc(F)ccc2[C@@H]2CN(C(=O)CCl)CCO2)N(C)C1

BOG-INS-16021dc0-1
0.168

View
CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.167

View
O=C1c2ccc(F)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-26
0.167

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-18
0.167

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

MAR-TRE-4f39ef4a-86
0.167

View
Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.167

View
N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.167

View
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1

LON-WEI-b8d98729-19
0.165

View
COCCNC(=O)C[C@H]1Sc2ncccc2N(CC(C)C)C1=O

MAR-TRE-67513f76-50
0.165

View
Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.165

View
CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.165

View
N#CCCS(=O)(=O)c1ccc(Br)cc1

MAR-TRE-1c920f6f-80
0.164

View
O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.164

View
CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1

BAR-COM-0f94fc3d-53
0.163

View
CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.163

View
N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.163

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

MAR-TRE-e86a56b5-50
0.163

View
COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.163

View
CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C

MAR-TRE-14ce9fd6-70
0.163

View
Cc1cc(O)ccc1NC(=O)[C@H](C)N1CC(C)C1

RAF-POL-b61b4b25-4
0.163

View
CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.163

View
CN1C[C@@H](C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-e9bc7c59-5
0.162

View
COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.162

View
O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14
0.162

View
Cc1ccc(NC(=O)C(CCO)n2cc(S(C)(=O)=O)c3cc(C(=O)O)ccc32)cc1

JPB-FNM-d51b4696-1
0.162

View
O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1ccc(O)c(Cl)c1

NAU-LAT-1b663c1e-3
0.161

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Discussion:

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