Molecule Details

CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl
MW: 264.0
Fraction sp3: 0.38
HBA: 6
HBD: 0
Rotatable Bonds: 3
TPSA: 86.22
cLogP: 0.71
Covalent Warhead:
Covalent Fragment:
Source
Enamine BB: EN300-11721819
Enamine SCR: Z56771528
Mcule: MCULE-5210636775
MolPort: MolPort-003-247-678
Activity Data
IC50 (µM) - Fluorescence: 1.60098376592204
IC50 (µM) - RapidFire: 1.03908215531443
Trypsin IC50 (µM): 99.0
pIC50 (µM) - Fluorescence 5.79561307183224
Average Inhibition @ 20 µM - Fluorescence: 96.92779
Average Inhibition @ 50 µM - Fluorescence: 98.471745
Average Inhibition @ 50 µM - RapidFire: 100.0
Relative Solubility @ 20 µM: 0.99
Relative Solubility @ 100 µM: 0.99
Order Status
Ordered: 2020-06-15
Synthesis Location: enamine
Shipped: 2020-06-24

Activated haloaromatics

Ester

CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2Cc2ccccc2)n1

LON-WEI-ff7b210a-4
0.362

View
CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.281

View
CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.273

View
CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.254

View
CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.253

View
CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.250

View
CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.250

View
COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.246

View
CCOC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-13
0.244

View
CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C

MAT-POS-b5746674-63
0.241

View
CCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-47
0.239

View
CCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-87
0.235

View
CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.233

View
CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.232

View
CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.232

View
O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.232

View
O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.232

View
CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.231

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

MAT-POS-b5746674-135
0.231

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.230

View
CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.229

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CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-47
0.229

View
CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.229

View
CS(=O)(=O)c1ccnc(NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-74
0.227

View
CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.225

View
CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.225

View
COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.224

View
CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.224

View
CCCC1c2ccc(C)n2CCN1C(=O)NCC1CCC(C(=O)OCC)CC1

MAT-POS-b5746674-10
0.222

View
CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.221

View
CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-37
0.221

View
CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.221

View
CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.220

View
CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.220

View
CCOC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-39
0.219

View
CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.219

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl

KEI-TRE-d5e2018a-54
0.218

View
CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.218

View
CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.217

View
NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.217

View
CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1Cl

MAR-TRE-66ac689e-16
0.215

View
CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.215

View
CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.215

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.215

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.215

View
NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.213

View
CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.212

View
CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.212

View
CCS(=O)(=O)N1CCN(c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)CC1

LON-WEI-9739a092-9
0.212

View
Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.212

View
CS(=O)(=O)c1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-56
0.211

View
CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.211

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.211

View
CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.211

View
CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.210

View
CCc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-1
0.209

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.209

View
CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.209

View
CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.208

View
COC(=O)CN(C=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-68
0.208

View
CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.208

View
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.208

View
CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.208

View
CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.208

View
CCOc1cnc(-c2c(C)cc(F)nc2Cl)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-16
0.208

View
COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1

MAR-TRE-a9136c7b-70
0.207

View
Cc1cc(Cl)c2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2n1

MAR-TRE-799db12b-42
0.207

View
O=C(Cc1cc(Cl)cc(C(F)(F)CO)c1)Nc1cncc2ccccc12

MIC-UNK-08fa0751-2
0.207

View
COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.207

View
Cc1cnc(N)c(CNS(C)(=O)=O)c1

MAR-UNI-9d4da90d-1
0.206

View
CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.206

View
CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.206

View
CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.205

View
CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1

MAN-SYN-45e45961-7
0.205

View
CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1

MAN-SYN-45e45961-2
0.205

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

KEI-TRE-d5e2018a-16
0.205

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.205

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.205

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.205

View
NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.205

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-8
0.204

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-8
0.204

View
CCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1

MAT-POS-f42f3716-9
0.204

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.204

View
CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.203

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.203

View
CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.203

View
CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.203

View
CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.203

View
Cc1cnc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-70
0.203

View
O=C(NS(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-3
0.203

View
Cc1c(S(=O)(=O)NC(=O)c2cncnc2)sc(C(=O)O)c1Cl

MAR-TRE-8190bb11-55
0.203

View
Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.203

View
CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.203

View
CS(=O)(=O)NCCc1cc(Cl)cc2cc(S(N)(=O)=O)[nH]c12

BEN-DND-362d364a-9
0.203

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

KEI-TRE-d5e2018a-69
0.202

View
CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-3
0.202

View
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-91
0.202

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.202

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.202

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Discussion: