Molecule Details

EDJ-MED-e69ed63d-1 View Submission
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
Molecular Properties
SMILES:
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O
MW: 468.14
Fraction sp3: 0.25
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 91.4
cLogP: 3.73
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.810246175511058
Order Status
Ordered: 2021-09-20
Synthesis Location: enamine
Shipped: 2021-10-12

CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-1
0.832

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-1
0.832

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-2
0.832

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-5
0.832

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-7
0.806

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-11
0.806

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

EDJ-MED-e69ed63d-9
0.782

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-13
0.782

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-e69ed63d-3
0.780

View
CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-1
0.776

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-3
0.776

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-43f8f7d6-3
0.776

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-2
0.775

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-e69ed63d-6
0.765

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-e69ed63d-15
0.765

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F

EDJ-MED-e69ed63d-17
0.765

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.735

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.735

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-edefcc0e-1
0.690

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-6
0.690

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-74179f4f-1
0.690

View
O=C(Nc1cncc2cc(F)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-5
0.661

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-1
0.661

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-3
0.654

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-4
0.654

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-2
0.654

View
CC(C)(O)CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDG-MED-e300b289-2
0.651

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO

EDG-MED-e300b289-1
0.648

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.641

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.641

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.641

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.641

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-2e8b2191-12
0.639

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-7
0.639

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCC1COC1

EDG-MED-e300b289-3
0.630

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-d165ed91-4
0.627

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-12
0.627

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-4
0.627

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-8
0.622

View
CC1(NC(=O)CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-3
0.619

View
NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-5
0.618

View
NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-2
0.618

View
CCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-4
0.617

View
CCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-3
0.617

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-1
0.617

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-2
0.617

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-4
0.617

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-b4d6b7fc-2
0.616

View
CC1(NC(=O)CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-1
0.615

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-10
0.614

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(N(C)S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-b4d6b7fc-4
0.611

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-4
0.611

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-18
0.609

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-5
0.606

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-14
0.605

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-16
0.605

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

RAL-THA-a9c31980-2
0.600

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-5
0.600

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-d165ed91-3
0.600

View
COC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-2
0.598

View
CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-5e0a6f1a-1
0.598

View
COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-1
0.598

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-9
0.598

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-43f8f7d6-4
0.596

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F

RAL-THA-a9c31980-8
0.595

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-43f8f7d6-6
0.595

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-2
0.592

View
N#CCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-6
0.592

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

RAL-THA-a9c31980-6
0.591

View
CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-11
0.590

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CCC1

RAL-THA-a9c31980-9
0.589

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-4
0.585

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-2
0.583

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-3
0.583

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-10
0.583

View
O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-3
0.565

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CC2(O)CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-13
0.565

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-827e7cb4-3
0.562

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-1
0.562

View
O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

ALP-POS-6f6ae286-1
0.562

View
O=C1NC[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-5
0.562

View
CC(C)NC(=O)CN1CC(F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-06346b80-1
0.560

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CCO)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-41558c53-10
0.559

View
CS(=O)(=O)NCCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-7
0.559

View
CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-3
0.559

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1

PET-UNK-c671f938-7
0.559

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-75baa495-3
0.559

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Br)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-2
0.559

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-97ec4bd1-4
0.558

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-2e8b2191-11
0.552

View
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-eb111c00-3
0.551

View
N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-2
0.551

View
N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-6
0.551

View
CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-4
0.550

View
CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-12
0.549

View
Cc1nc(CN2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-41558c53-5
0.549

View
C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-1
0.546

View
C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-5
0.546

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(OC)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-4
0.546

View
CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

ALP-POS-b3e0acc5-1
0.545

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Fri, 17 Sep 2021 16:50:37 +0000