Molecule Details

MAT-POS-53907a1c-2 View Submission
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC(C)C)c1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC(C)C)c1
MW: 429.22
Fraction sp3: 0.5
HBA: 3
HBD: 1
Rotatable Bonds: 7
TPSA: 54.46
cLogP: 6.84
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 24.5600847569785
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-10-21

COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.791

View
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-1d7f034a-1
0.734

View
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-3
0.734

View
Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.637

View
CC(=O)NCC[C@H]1COc2c1cc(Cl)cc2N(CCC1CCCCC1)C(=O)Nc1cnccc1C

MIC-UNK-ea979c74-4
0.518

View
CCN(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-2
0.515

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

MAT-POS-53907a1c-3
0.491

View
COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

ALP-POS-3fc1724e-7
0.467

View
CNCc1ccc2cncc(NC(=O)N(CCC3CCCCC3)c3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-650655fc-5
0.467

View
COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-UCB-93f6aed8-1
0.464

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-3
0.461

View
Cc1ccncc1NC(=O)N(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-1
0.456

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-2
0.443

View
Cc1ccncc1NC(=O)C(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-5
0.435

View
Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.427

View
Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.427

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.427

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-1
0.421

View
Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1

EDG-MED-0da5ad92-3
0.409

View
O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.404

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-05e51b3f-14
0.404

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1
0.404

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CC(C(F)F)C3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-8
0.403

View
Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.387

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCOCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-6
0.387

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCOC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-7
0.386

View
Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-8
0.383

View
Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1

EDG-MED-0da5ad92-20
0.381

View
Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1

EDG-MED-0da5ad92-19
0.379

View
CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

ALF-EVA-650655fc-4
0.378

View
Cc1ccncc1NC(=O)N(CCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-1
0.377

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCC1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-1
0.373

View
Cc1ccncc1NC(=O)N(CCCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-2
0.370

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.370

View
Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.370

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.370

View
CNS(=O)(=O)NCCCCN(C(=O)Nc1cnccc1C)C1CCCCC1

CHA-KIN-f512e507-3
0.364

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-22
0.363

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCCC2O)c1

MAT-POS-044491d2-1
0.361

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.361

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.360

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

WIL-MOD-03b86a88-3
0.359

View
CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.359

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.358

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.358

View
O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-UCB-93f6aed8-2
0.357

View
Cc1nnc(N(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-4
0.355

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Cn3nnc4ccccc43)c2)N1

DAR-DIA-667e571f-7
0.355

View
Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.354

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.353

View
Cc1cc(NC(=O)N(CCC2CCCCC2)c2cccc(Cl)c2)cc(OC2CC(=O)N2)c1

RAY-UNI-5365d7e5-1
0.353

View
COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.353

View
Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-2
0.353

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

WIL-MOD-03b86a88-4
0.352

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1

CHO-MSK-6e55470f-7
0.350

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1

MAT-POS-e501d84c-1
0.349

View
CC(=O)Nc1cnccc1-c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-7
0.349

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-24
0.348

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.347

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

RAL-THA-6b94ceba-12
0.346

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

NAU-LAT-0543f7f2-7
0.343

View
CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.343

View
N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-18
0.342

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-30
0.342

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O

ADA-UCB-dc2b944c-3
0.342

View
Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.340

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.340

View
COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.340

View
COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.340

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.340

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.340

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-23
0.339

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3CC3(F)F)cc2)c1

MAT-POS-f42f3716-1
0.339

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-21
0.339

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-8
0.339

View
CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.337

View
CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.337

View
CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.337

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.337

View
Cc1ccncc1NC(=O)c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-16
0.337

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.336

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

NAU-LAT-0543f7f2-1
0.336

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.336

View
Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCCC(N)=O)C1CCCCC1

CHA-KIN-cd2ef30b-1
0.336

View
COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.333

View
Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-6
0.333

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.333

View
CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.333

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1ccc([C@H]2C[C@@H]2C)o1

CHO-MSK-6e55470f-18
0.333

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.333

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-28
0.333

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-29
0.333

View
COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1

MAT-POS-f42f3716-3
0.333

View
Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(N(C)C)c1

ALP-POS-ddb41b15-10
0.331

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.330

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

NAU-LAT-0543f7f2-5
0.330

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2C(C(F)(F)F)C2C(F)(F)F)c1

MAT-POS-044491d2-4
0.330

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1

RAL-THA-6b94ceba-10
0.330

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

RAL-THA-6b94ceba-8
0.330

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.330

View

Discussion:

Contributor: Matt Robinson, PostEra - Wed, 07 Oct 2020 13:41:55 +0000