Molecule Details

EDJ-MED-3c65e9ce-3 View Submission
CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1
MW: 338.17
Fraction sp3: 0.32
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 65.54
cLogP: 1.85
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2020-12-14
Synthesis Location: enamine
Shipped: 2021-01-08

CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.580

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.580

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.571

View
COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.548

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.548

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.533

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.500

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.500

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.494

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.494

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.494

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.494

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.494

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.488

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.488

View
CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.487

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.481

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.481

View
CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.479

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.468

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.468

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.468

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.462

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.462

View
CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1

BEN-DND-6de5dfa0-23
0.452

View
C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.449

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.448

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.443

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.443

View
CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.440

View
O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cnccc1-c1ccccc1

BAR-COM-0f94fc3d-40
0.440

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.432

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.427

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.427

View
O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.417

View
CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.416

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.400

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.400

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.400

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.390

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.390

View
Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.390

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.385

View
CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.383

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.375

View
O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.371

View
C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.370

View
CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.370

View
CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.369

View
CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.367

View
CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.367

View
CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.365

View
CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-129dcd6f-3
0.365

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.360

View
CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.360

View
CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.352

View
Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.349

View
CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.344

View
C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.337

View
CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.337

View
Cc1ccncc1NC(=O)CN1CCn2c(C)cnc2C1

BEN-DND-6de5dfa0-8
0.333

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.333

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.333

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

NAU-LAT-3f5f3993-1
0.330

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.329

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.329

View
CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.329

View
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.329

View
CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.325

View
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.325

View
Cc1ccc(OCC(=O)N2CCN(CCCCC(=O)Nc3cnccc3C)CC2)cc1

PET-SGC-fedd1f79-1
0.324

View
Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.322

View
CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.320

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.316

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.316

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.316

View
O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.314

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.312

View
CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.311

View
CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.311

View
C[C@H](c1cccnc1)N1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-d0525fbf-64
0.311

View
CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.311

View
CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.310

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.310

View
Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.310

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.306

View
CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-10
0.305

View
Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.305

View
O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.301

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.301

View
Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1

RIT-AID-b8bd8251-1
0.301

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.301

View
Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.299

View
O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.299

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.297

View
CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-5
0.297

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

MAK-UNK-f203cb68-7
0.296

View
O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.296

View
CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.295

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.295

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Fri, 11 Dec 2020 15:34:50 +0000