Molecule Details

LOR-NOR-30067bb9-2 View Submission
Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1
Molecular Properties
SMILES:
Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1
MW: 295.08
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 72.47
cLogP: 2.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4868239085
MolPort: MolPort-009-285-878
Activity Data
IC50 (µM) - RapidFire: 17.287607689674
Order Status
Shipped: 2020-07-21

diketo group

Filter41_12_dicarbonyl

Ketone

Ester

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

LOR-NOR-30067bb9-16
0.514

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

LOR-NOR-30067bb9-15
0.312

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

NAU-LAT-b0463c38-2
0.307

View
O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.304

View
Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.279

View
Cc1cccc(COc2c(C)cc(CN(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2C)c1

SAD-SAT-29425be4-18
0.269

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

LOR-NOR-f9b26152-1
0.263

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

LOR-NOR-30067bb9-8
0.261

View
COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.255

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.253

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.253

View
COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.239

View
Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.239

View
Cc1cccc([C@H](C)c2cc(CN)c(CC(=O)O)cc2C)c1

AMI-SHA-46bf737e-1
0.239

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.238

View
Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.237

View
Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.234

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.233

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Cc1cccc(C2(N3CC4CC3CN4C(=O)CCl)CC(C(N)=O)C2)c1

MAK-UNK-10799360-5
0.230

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.230

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C#Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-6
0.228

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.228

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.227

View
Cc1cc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1

VLA-UNK-c3e99b7a-2
0.227

View
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.226

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

LOR-NOR-30067bb9-12
0.225

View
Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.224

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Cc1ccc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)cc1

VLA-UNK-c3e99b7a-10
0.224

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.223

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Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.223

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Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.223

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Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.220

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Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1

MAT-POS-b5746674-70
0.220

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.220

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.219

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.218

View
Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.218

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.217

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C=CC(=O)N1C2CCC1CC(Cc1cccc(C)c1)C2

MAK-UNK-10dfa458-11
0.217

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Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.217

View
Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.216

View
Cc1cccc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c1

STU-CHA-07310c75-1
0.216

View
Cc1cccc(N(C(=O)NS(C)(=O)=O)c2ccc3c(c2)Cc2ccccc2-3)c1

MAK-UNK-af83ef51-3
0.216

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.215

View
Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.215

View
CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.214

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

MAT-POS-b5746674-130
0.214

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.213

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.213

View
Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.213

View
CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.213

View
C=Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-2
0.213

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

LOR-NOR-30067bb9-5
0.211

View
Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.210

View
CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1

MAT-POS-b5746674-51
0.210

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

JAN-GHE-4287bd1a-2
0.209

View
Cc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1

HOL-KAN-2ecfe6d5-1
0.209

View
COCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-80
0.208

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.208

View
COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.208

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

MAT-POS-b5746674-134
0.208

View
Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.206

View
Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.205

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

NAU-LAT-ec9c7557-2
0.205

View
Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.205

View
Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.204

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

RUB-POS-1325a9ea-22
0.204

View
Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.204

View
Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99
0.204

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

MAR-TRE-e86a56b5-50
0.202

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Cc1cccc(CCc2nc3cc(Cl)ccc3[nH]2)c1

CAS-DEP-167c18e3-3
0.202

View
Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.202

View
CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-24
0.202

View
Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.202

View
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.202

View
Cc1ccc(C(c2cccc(C)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-9
0.200

View
O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.200

View
Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.200

View
Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.200

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

LOR-NOR-c954e7ad-4
0.200

View
CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.200

View
Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.200

View
CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-74c6519b-25
0.200

View
Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.198

View
Cc1cccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-74c6519b-8
0.198

View
CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.198

View
Cc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-42
0.198

View
Cc1ccc(S(=O)(=O)NC(=O)NCCc2c[nH]c3ccccc23)cc1

MAR-TRE-fd17a9b8-35
0.198

View
N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.198

View
CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.198

View
O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.198

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.198

View
Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.198

View
CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.198

View
Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12

VLA-UNK-c3e99b7a-6
0.197

View
Cc1cccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC4)CC2)c1

UNK-UNK-2ede4078-42
0.196

View
Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.196

View
O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.196

View
O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.196

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COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.196

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Discussion:

Contributor: Lori Ferrins, Northeastern University - Fri, 10 Jul 2020 00:04:20 +0000