Molecule Details

LON-WEI-4d77710c-1 View Submission
COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1
Molecular Properties
SMILES:
COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1
MW: 367.15
Fraction sp3: 0.2
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 81.59
cLogP: 2.88
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8731464122
MolPort: MolPort-007-753-324
Activity Data
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-11-17

Filter82_pyridinium

COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-1
1.000

View
COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-28
0.687

View
COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.687

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-5e7d1b3e-18
0.580

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-4d77710c-18
0.580

View
Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.568

View
Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.568

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-4d77710c-5
0.524

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-5e7d1b3e-5
0.524

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-36
0.518

View
COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.518

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-36
0.518

View
Cn1cc(NC(=O)NCCN2CCCC2)c2ccccc2c1=O

MAT-POS-2492181e-2
0.506

View
CCCN(CCC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-2492181e-3
0.506

View
COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.490

View
COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-48
0.490

View
COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

MAT-POS-3b92565d-8
0.489

View
Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-52
0.483

View
Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-1
0.483

View
Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-52
0.483

View
Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-31
0.477

View
Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-4d77710c-31
0.477

View
Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

MAT-POS-2492181e-5
0.477

View
Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.452

View
CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-12
0.444

View
CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-5e7d1b3e-12
0.444

View
Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.442

View
CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.437

View
CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-6
0.437

View
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-5e7d1b3e-37
0.435

View
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-37
0.435

View
Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O

MAT-POS-b5746674-98
0.433

View
Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-7
0.433

View
Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O

LON-WEI-4d77710c-7
0.433

View
CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-47
0.427

View
CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-b5746674-42
0.427

View
CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-47
0.427

View
CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-5e7d1b3e-46
0.426

View
CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-4d77710c-46
0.426

View
CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

MAT-POS-b5746674-97
0.426

View
CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.424

View
CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-39
0.424

View
CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

LON-WEI-5e7d1b3e-50
0.420

View
CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

LON-WEI-4d77710c-50
0.420

View
CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

MAT-POS-b5746674-34
0.420

View
COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-4d77710c-33
0.418

View
COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-5e7d1b3e-33
0.418

View
Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-23
0.418

View
Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-4d77710c-23
0.418

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25
0.404

View
Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O

MAT-POS-b5746674-35
0.404

View
Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9
0.392

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-45
0.372

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-45
0.372

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-36
0.372

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.355

View
CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-5e7d1b3e-55
0.349

View
CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-4d77710c-55
0.349

View
CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.347

View
CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.347

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-43
0.347

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-43
0.347

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.346

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.346

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.346

View
COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1

LON-WEI-5e7d1b3e-58
0.336

View
COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1

LON-WEI-4d77710c-58
0.336

View
CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-57
0.333

View
CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-b5746674-38
0.333

View
CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-57
0.333

View
CCCN(CCC)CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

MAT-POS-2492181e-12
0.323

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

MAT-POS-b5746674-100
0.321

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

LON-WEI-5e7d1b3e-15
0.321

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

LON-WEI-4d77710c-15
0.321

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-60
0.318

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-6
0.318

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-60
0.318

View
CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.317

View
Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1

LON-WEI-4d77710c-9
0.313

View
Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1

LON-WEI-5e7d1b3e-9
0.313

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O

MAT-POS-2492181e-10
0.312

View
Cc1noc(C)c1CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-51
0.311

View
Cc1noc(C)c1CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-51
0.311

View
CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.311

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-4
0.311

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-17
0.311

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-17
0.311

View
CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.311

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.308

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-16
0.308

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.308

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.308

View
COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-56
0.301

View
COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-56
0.301

View
CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

LON-WEI-4d77710c-38
0.300

View
CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

MAT-POS-b5746674-102
0.300

View
CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

LON-WEI-5e7d1b3e-38
0.300

View
CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-40
0.299

View
CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-40
0.299

View
COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.291

View

Discussion:

Contributor: London Lab, Weizmann Institute - Wed, 26 Aug 2020 15:37:28 +0000