Molecule Details

LOR-NEU-c8f11034-1 View Submission
O=C1Nc2c(Br)cccc2C1=O
Molecular Properties
SMILES:
O=C1Nc2c(Br)cccc2C1=O
MW: 224.94
Fraction sp3: 0.0
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 46.17
cLogP: 1.58
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-01156
Enamine SCR: Z56887738
Mcule: MCULE-1016034452
MolPort: MolPort-000-145-257
Activity Data
IC50 (µM) - RapidFire: 43.1136810773039
Order Status
Shipped: 2020-06-01

diketo group

Filter9_metal

Filter41_12_dicarbonyl

aryl bromide

Ketone

COc1ccc2c(c1F)NC(=O)C2=O

LOR-NOR-f9b26152-1
0.360

View
N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O

LOR-NOR-30067bb9-16
0.333

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

LOR-NOR-30067bb9-2
0.304

View
NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-6
0.288

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

LOR-NOR-30067bb9-15
0.281

View
O=C1Nc2ccc(Br)cc2C1=O

LOR-NEU-c8f11034-3
0.280

View
O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.280

View
O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.267

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

LOR-NOR-30067bb9-12
0.266

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

LOR-NEU-c8f11034-2
0.262

View
COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O

NAU-LAT-b0463c38-2
0.261

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

LOR-NOR-30067bb9-10
0.239

View
O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O

NAU-LAT-ec9c7557-2
0.238

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

LOR-NOR-30067bb9-11
0.232

View
NS(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl

MAR-TRE-fffca54f-16
0.225

View
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21

MAR-TRE-ebcc4ad6-46
0.208

View
O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.203

View
N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.198

View
COc1ccc2c(c1F)C(=O)C(=O)N2

LOR-NOR-30067bb9-14
0.196

View
O=C1Nc2ccc(OCCF)cc2C1=O

LOR-NOR-30067bb9-13
0.194

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

LOR-NEU-c8f11034-5
0.190

View
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.190

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CC1(C)CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-8
0.186

View
CCOc1ccccc1/C=C1/C(=O)NC(=O)c2ccccc21

LON-WEI-ff7b210a-3
0.186

View
NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.178

View
C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-2
0.176

View
C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-2
0.176

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

MAR-TRE-0fda4e82-26
0.175

View
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-64047f27-5
0.174

View
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-dd7f8c68-4
0.174

View
O=C(NS(=O)(=O)c1c[nH]c2c(Br)cccc12)c1cncnc1

MAR-TRE-4f781e27-30
0.173

View
CCNc1ccc(-c2cccc(=O)[nH]2)cn1

ANN-UNI-26382800-1
0.172

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NC(=O)c1cc2c(s1)-c1ccccc1C(=O)C2

DOU-UNK-b5326f8f-11
0.172

View
O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O

MAR-UCB-195bc32d-49
0.172

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.171

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7
0.171

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

DAR-DIA-53551c05-22
0.171

View
O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.171

View
CN(C)c1cccc(S(N)(=O)=O)c1

MAK-UNK-53da93bf-5
0.170

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

LOR-NOR-c954e7ad-3
0.169

View
O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.169

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

LOR-NOR-30067bb9-17
0.167

View
Oc1cccc(-c2ccccc2Cl)c1O

MAR-UCB-195bc32d-48
0.167

View
O=C1c2ccccc2C2=NN=C(c3ccccc3)Cc3cccc1c32

CHE-UNK-3dacc16b-2
0.167

View
O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.167

View
C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-3
0.165

View
C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-3
0.165

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

LOR-NEU-c8f11034-9
0.164

View
C=CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-12
0.164

View
O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.164

View
COc1ccc(C(=O)Nc2cccc(/C=C3/C(=O)NC(=O)c4ccccc43)c2)cc1

LON-WEI-ff7b210a-6
0.163

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

NAU-LAT-1b663c1e-7
0.163

View
O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.162

View
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21

MAR-TRE-fffca54f-81
0.161

View
CC(CNC(=O)CC1NC(=O)c2ccccc21)NC(=O)CCCC1CC1

COM-UCB-1ef4e90e-8
0.161

View
O=c1cccc(-c2ccccc2CCNS(=O)(=O)c2ccccc2)[nH]1

HUB-UNK-9845d277-2
0.160

View
O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.160

View
O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cc(Br)cs1

MAR-TRE-b77b7921-87
0.160

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

LOR-NOR-30067bb9-5
0.160

View
Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.159

View
O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.159

View
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.159

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

DRV-UNK-64047f27-8
0.159

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

DRV-UNK-dd7f8c68-1
0.159

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

LOR-NOR-30067bb9-8
0.158

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

LOR-NOR-30067bb9-6
0.158

View
O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-9
0.158

View
CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-8
0.157

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

COM-UCB-8c7d23dc-11
0.157

View
CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-7
0.157

View
O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.157

View
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-UCB-195bc32d-42
0.156

View
O=c1[nH]c2c(-c3ccccc3F)sc(=S)n2c2ccccc12

MAT-POS-b5746674-43
0.156

View
Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-73
0.155

View
O=C(NC(CCO)c1ccccc1Br)c1cncnc1

MAR-TRE-4f781e27-91
0.155

View
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21

MAR-TRE-ebcc4ad6-15
0.154

View
O=C(CCl)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-0ea3b7bf-1
0.154

View
O=C1Nc2cccc(C(=O)Oc3cncc(Cl)c3)c2C1=O

NAU-LAT-356bd3c2-13
0.154

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

LON-WEI-5e7d1b3e-19
0.154

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

LON-WEI-4d77710c-19
0.154

View
O=C1Cc2cc(-c3nnco3)sc2-c2ccccc21

DOU-UNK-b5326f8f-12
0.153

View
O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P

JON-UIO-25071d63-2
0.153

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

NAU-LAT-1b663c1e-5
0.153

View
O=C1[C@@H](Cc2ccc(O)cc2)N=C2c3ccccc3NC(=S)N12

MAR-TRE-e86a56b5-53
0.152

View
CC1=NC(Cc2ccccc2)C(=O)Nc2c1ccc1ccccc21

UNK-UNK-2ede4078-101
0.152

View
O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.152

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

LOR-NOR-30067bb9-3
0.151

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

DAR-DIA-53551c05-8
0.151

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

LOR-NOR-c954e7ad-1
0.151

View
O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-11
0.150

View
N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.150

View
O=C(NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1cncnc1

MAR-TRE-4f781e27-52
0.150

View
O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4)c2)N1

NAU-LAT-b0463c38-5
0.150

View
O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccccc2F)c1

AGN-NEW-891393a6-8
0.150

View
O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.149

View
CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.149

View
Cc1ccc(C(=O)NC(C)CNC(=O)CC2NC(=O)c3ccccc32)o1

COM-UCB-1ef4e90e-14
0.149

View
O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-6
0.149

View
O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.149

View
O=C(CC1NC(=O)c2ccccc21)Nc1cccc(-c2cn3c(n2)CCCC3)c1

COM-UCB-8c7d23dc-5
0.149

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Discussion:

Contributor: Lori Ferrins, NEU - Wed, 20 May 2020 22:34:26 +0000