Molecule Details

JAR-KUA-41bd5a3d-1 View Submission
COCc1csc(CNC(=O)c2ncc(Cl)cc2Cl)c1
Molecular Properties
SMILES:
COCc1csc(CNC(=O)c2ncc(Cl)cc2Cl)c1
MW: 330.0
Fraction sp3: 0.23
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 51.22
cLogP: 3.53
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-04-29

COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1

JUL-TUD-06b2044f-38
0.278

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.253

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COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.237

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COCc1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-14
0.237

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COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC

JUL-TUD-06b2044f-80
0.232

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CO[C@@]1(C(=O)Nc2cncc3cncnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-20
0.229

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O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1

SAD-SAT-5b1897b2-8
0.229

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.227

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O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F

MAR-TRE-3724962b-5
0.222

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COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.221

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.219

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.218

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O=C(NCCO)C(=O)NCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-19
0.218

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COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-39
0.218

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COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12

BAR-COM-0f94fc3d-44
0.218

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O=C(NCCOc1csc(CCl)n1)c1cc(O)ccc1O

MAR-TRE-36bf7dba-46
0.216

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.215

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.214

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.213

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.212

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.210

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.210

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Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1

AUS-ARG-7cfdce8f-14
0.210

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COc1ncc(Cl)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-7c865d89-1
0.209

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

MAR-TRE-66ac689e-12
0.209

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COCc1csc(-c2nnc(-c3sc(-c4ccccc4)nc3C)o2)c1

JAR-KUA-41bd5a3d-8
0.208

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COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.208

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.208

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CCOCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-2
0.207

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.207

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

MAR-TRE-87acfbcc-67
0.207

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O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl

JUL-TUD-06b2044f-156
0.207

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.206

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.204

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.202

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.202

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

MAR-TRE-799db12b-44
0.202

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.202

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.202

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

NAU-LAT-0543f7f2-1
0.202

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

LON-WEI-5e7d1b3e-10
0.202

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

LON-WEI-4d77710c-10
0.202

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COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

EDJ-MED-37aac4bd-6
0.202

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CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCNC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-4
0.202

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.200

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.200

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O=C(NCc1nsc2ccc(Cl)cc12)c1cncnc1

MAR-TRE-8190bb11-88
0.200

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COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.200

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-7
0.200

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

MAR-TRE-4f781e27-80
0.200

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

EDJ-MED-37aac4bd-5
0.200

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CO[C@@]1(C(=O)Nc2cnn3ccsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-23
0.200

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CC1c2cc(Cl)c(Cl)cc2C(=O)N1CC(=O)NCc1ccoc1

JUL-TUD-06b2044f-123
0.200

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

PET-UNK-c0891748-1
0.200

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CO[C@@]1(C(=O)Nc2cncc3sc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-28
0.200

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

PET-UNK-c0891748-7
0.200

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COCc1csc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-ced8ea4d-34
0.198

View
CO[C@@]1(C(=O)Nc2cncc3nccnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-2
0.198

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-1
0.198

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-1
0.198

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

DAR-DIA-0587064e-4
0.198

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.198

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COC1(C(=O)Nc2cnc(N)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-5
0.198

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.198

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O=C(NCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-49
0.198

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.198

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Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.198

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.198

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O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O

LON-WEI-1908424e-13
0.198

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.198

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COCc1n[nH]c(NC(=O)C2CCOc3ccc(Cl)cc32)n1

NAU-LAT-8502cac5-13
0.196

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.196

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O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.196

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1

JUL-TUD-06b2044f-33
0.196

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COc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-49
0.196

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

MAR-TRE-be9ff7d2-17
0.196

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CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12

MAT-POS-ea426761-24
0.196

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O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.195

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.195

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.195

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CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCOC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-5
0.195

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COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.194

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COCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-11
0.194

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O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1

JUL-TUD-06b2044f-150
0.194

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.194

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CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.194

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COc1cc(OC)c2cc(CCCNC(=O)c3cncnc3)[nH]c2c1

MAR-TRE-be9ff7d2-5
0.194

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.194

View
O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.194

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COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.194

View
COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.194

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COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.194

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.194

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-9
0.193

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COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-19
0.193

View
CO[C@@]1(C(=O)Nc2cnc(N)c3ncsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-3
0.193

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CO[C@@]1(C(=O)Nc2cnnc3cccnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-6
0.193

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.193

View
O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.193

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COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.193

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Discussion:

Contributor: Jarryl D'Oyley, kuano.ai - Sun, 02 May 2021 02:49:17 +0000