Molecule Details

TAT-ENA-80bfd3e5-32 View Submission
Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1
Molecular Properties
SMILES:
Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1
MW: 319.1
Fraction sp3: 0.35
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 40.46
cLogP: 3.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-08741
Enamine SCR: Z56948287
Mcule: MCULE-2902148469
MolPort: MolPort-002-466-145
Activity Data
IC50 (µM) - Fluorescence: 2.81797537437076
IC50 (µM) - RapidFire: 4.15300297004997
Order Status
Ordered: 2020-08-23
Synthesis Location: enamine
Shipped: 2020-09-22

Filter64_halo_ketone_sulfone

Ketone

Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1

MAT-POS-fa06b69f-4
1.000

View
O=C(CCl)NC[C@@H]1COc2ccccc2O1

MAR-TRE-6a44bbf2-91
0.446

View
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80
0.434

View
N#CCCNCC1COc2ccccc2O1

MAR-TRE-a3327163-81
0.362

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12

MAT-POS-54c4bf04-1
0.347

View
CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-55
0.330

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-31
0.330

View
O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.327

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-51
0.324

View
CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-50
0.317

View
CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-33
0.317

View
CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-34
0.314

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12

MAT-POS-590ac91e-52
0.308

View
Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

TAT-ENA-80bfd3e5-37
0.273

View
Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

MAT-POS-fa06b69f-9
0.273

View
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CCl)c2C)c1

TAT-ENA-80bfd3e5-24
0.271

View
O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1COc2ccccc2O1

MAR-TRE-74c6519b-11
0.265

View
Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1

TAT-ENA-80bfd3e5-27
0.263

View
COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.261

View
Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-13
0.252

View
Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-7
0.252

View
O=C(CCl)c1c(O)c(C(=O)C2COc3cc(O)c(F)cc3C2)n2ccccc12

AMY-UNI-7a9b5e6e-1
0.248

View
Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-12
0.238

View
Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14
0.235

View
CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C

UNK-UNK-2ede4078-93
0.234

View
O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.233

View
CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.228

View
Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-6
0.227

View
Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-5
0.226

View
CC1COc2ccc(Cl)cc2C1Cn1c(C(=O)CCl)cnc1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-1
0.225

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.223

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.223

View
Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-17
0.222

View
Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-15
0.221

View
CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N

MAR-TRE-a3327163-38
0.221

View
Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.219

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.218

View
Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.218

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.217

View
Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.217

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.217

View
Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.214

View
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.214

View
CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.214

View
Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.212

View
COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.212

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.211

View
COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.210

View
Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.209

View
CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.209

View
COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.208

View
Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2

JAG-UCB-a3ef7265-7
0.208

View
Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.208

View
Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.208

View
Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1

NAU-LAT-64f4b287-5
0.208

View
O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1

BEN-BAS-edf2ae6d-1
0.208

View
Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.207

View
Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.207

View
Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-2
0.207

View
Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.207

View
O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.207

View
O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-2
0.206

View
O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.206

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.206

View
CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.206

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.206

View
Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.206

View
Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-16
0.205

View
COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C

UNK-UNK-2ede4078-47
0.205

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

AAR-POS-d2a4d1df-24
0.205

View
Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.204

View
Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)c1

MAR-TRE-3e4e6814-94
0.203

View
COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.202

View
CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.202

View
CC(=O)N1CCO[C@H]([C@H]2COc3ccc(C[C@@H](C)Nc4ccc(C#N)cn4)cc3O2)C1

BEN-VAN-77cef4f8-13
0.202

View
CC(=O)N1CCO[C@H]([C@@H]2COc3ccc(C[C@H](C)Nc4ccc(C#N)cn4)cc3O2)C1

BEN-VAN-77cef4f8-14
0.202

View
O=C1Nc2ccccc2OC1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAT-POS-b5746674-52
0.200

View
Cc1nnc(C2C3CC(c4ccccc43)N2C(=O)CCl)o1

MAK-UNK-3e0761f8-2
0.200

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.200

View
N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.200

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.200

View
Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.200

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@H]2CNC[C@H](CO)O2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-20
0.200

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

MAK-UNK-10dfa458-42
0.200

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CNC[C@H](CO)O2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-21
0.200

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CNC[C@@H](CO)O2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-22
0.200

View
Cc1ccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)cc1

MAR-TRE-3e4e6814-70
0.200

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.200

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2C[C@@H](CO)CO2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-1
0.200

View
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.200

View
O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.200

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.200

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

MAK-UNK-ec98eaf6-40
0.198

View
O=C(CCl)N1CC2(c3ccccc3)CC1c1ccccc12

MAK-UNK-3f402c2b-23
0.198

View
CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.198

View
O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.198

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.198

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.198

View
Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.196

View
CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.196

View

Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000