Molecule Details

BEN-DND-c852c98b-1 View Submission
N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1
MW: 363.08
Fraction sp3: 0.15
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 75.01
cLogP: 4.26
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 2.7500508472819
Order Status
Ordered: 2020-11-16
Synthesis Location: enamine
Shipped: 2021-01-08

O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1

View
N#Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

PET-UNK-6314f867-1

View
N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3

View
N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2

View
N#Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

PET-UNK-6314f867-1
0.747

View
O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.729

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.729

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.729

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.729

View
O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.729

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.729

View
Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.713

View
O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.705

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.698

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.698

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.698

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.698

View
CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.697

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.697

View
CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

PET-UNK-ee8352fa-4
0.697

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ERI-UCB-8d4e5055-4
0.697

View
O=C(Nc1cncc2ccc(CO)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-2
0.697

View
O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-3
0.697

View
COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.697

View
O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-7
0.689

View
CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-1
0.685

View
NS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-3
0.681

View
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7
0.681

View
O=C(O)Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-8
0.681

View
O=C(Nc1cncc2ccc(OC(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-6
0.674

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.670

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.670

View
O=C(Nc1cncc2ccc(OC(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-2
0.667

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-2
0.667

View
O=C(Nc1cncc2ccc(NS(=O)(=O)C3CC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-419aafdb-2
0.653

View
O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.649

View
O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1
0.648

View
CCS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-419aafdb-1
0.646

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3
0.640

View
O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.640

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.640

View
O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.640

View
COc1cc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2cc1OC

RUB-POS-1325a9ea-10
0.634

View
CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-ee8352fa-5
0.628

View
CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-ee8352fa-6
0.628

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.624

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.624

View
COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-3
0.621

View
COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-5
0.621

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.620

View
N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

DAR-DIA-6a508060-3
0.620

View
N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-7
0.620

View
O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.620

View
COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-4
0.615

View
O=C(Nc1cncc2cc(CO)ccc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-1
0.606

View
O=C(Nc1cncc2oncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-7
0.604

View
O=C(Nc1cncc2sncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-8
0.604

View
O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.604

View
O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8
0.604

View
CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

ERI-UCB-8d4e5055-3
0.600

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-7ddaf7de-2
0.600

View
NCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-5
0.600

View
O=C(Nc1cncc2occc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-3
0.598

View
O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-5
0.594

View
O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-7f7e354d-1
0.591

View
O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.591

View
O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-5
0.590

View
O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-86c60949-3
0.590

View
O=C(Nc1cncc2sc(CO)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8040981b-1
0.589

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

TET-ENA-382364b7-1
0.588

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

PET-UNK-f4e47ebd-4
0.588

View
NC(=O)Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-2
0.588

View
O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-8
0.585

View
N#Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

RAL-THA-b00e3cbf-1
0.585

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.585

View
NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-a2421bb6-3
0.583

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-d8472c4f-6
0.579

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-1
0.579

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

MAK-UNK-8be7dca9-6
0.577

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

NAU-LAT-b7d8c353-8
0.577

View
C[S+]([O-])Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-5
0.576

View
CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-1ecf5680-1
0.576

View
O=C(Nc1cncc2cc(NS(=O)(=O)C3CC3)ccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-1ecf5680-2
0.576

View
O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-2
0.574

View
NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-2
0.573

View
NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-acfe5bae-5
0.573

View
CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-1
0.571

View
CNC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-3
0.571

View
CS(=O)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-2
0.570

View
NC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21

MAT-POS-a2421bb6-1
0.570

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

ROB-UNI-6ee2df8c-1
0.570

View
O=C(Nc1cncc2cnoc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-5
0.570

View
COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1
0.567

View
N#C/N=C(\N)NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-7
0.566

View
CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-2
0.561

View
CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-acfe5bae-1
0.561

View
Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.560

View
CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-1
0.560

View
O=C(Nc1cncc2c1CCC2O)C1CCOc2ccc(Cl)cc21

ALP-POS-b3e0acc5-2
0.559

View
CS(=N)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-4
0.559

View
O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-5
0.558

View
O=C(Nc1cncc2cnsc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-6
0.558

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.558

View
O=C(Nc1cncc2cccc(Cl)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-3
0.558

View

Discussion:

Contributor: Benjamin Perry, DNDi - Thu, 05 Nov 2020 16:15:13 +0000