Molecule Details

EDG-MED-ba1ac7b9-12 View Submission
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1c1nnn[nH]1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1c1nnn[nH]1
MW: 517.16
Fraction sp3: 0.31
HBA: 7
HBD: 2
Rotatable Bonds: 5
TPSA: 125.99
cLogP: 3.81
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 7.97804137805834
Order Status
Ordered: 2021-01-25
Synthesis Location: enamine
Shipped: 2021-03-17

O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1c1nnn[nH]1

EDJ-MED-d203f206-16
1.000

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1nnn[nH]1

EDJ-MED-d203f206-14
0.812

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](c2nnn[nH]2)C1

EDJ-MED-d203f206-21
0.748

View
NC(=O)[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-22
0.726

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](CO)[C@H]1CO

EDJ-MED-d203f206-42
0.717

View
NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-1
0.716

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1cn[nH]c1

EDG-MED-ba1ac7b9-11
0.715

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1cc[nH]n1

EDG-MED-ba1ac7b9-10
0.715

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H]1CO

EDJ-MED-d203f206-41
0.712

View
NC(=O)C[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-8
0.708

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1CO

EDG-MED-ba1ac7b9-2
0.707

View
NC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-30
0.700

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1nc[nH]n1

EDG-MED-ba1ac7b9-9
0.698

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1[C@@H](O)CO

EDJ-MED-d203f206-15
0.689

View
CC1OCCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-7
0.686

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1

EDJ-MED-d203f206-43
0.683

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1

EDJ-MED-d203f206-26
0.683

View
NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-42
0.681

View
CN1C[C@@H]2C[C@H]1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-13
0.681

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-2da19ca7-5
0.669

View
O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-6
0.669

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-5
0.669

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2C1CCCN2CCO

ALP-UNI-8e43a71e-2
0.667

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2C1CCCN2CCO

ALP-UNI-3496895b-2
0.667

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1[C@H](CO)CCC[C@@H]1CO

EDJ-MED-d203f206-19
0.667

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC2(C1)[C@@H](O)C[C@H]2O

EDJ-MED-d203f206-10
0.661

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-76695c4f-2
0.659

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-4
0.659

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-5
0.659

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1CO

EDJ-MED-d203f206-38
0.659

View
CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.659

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1ncon1

EDJ-MED-d203f206-3
0.656

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-76695c4f-6
0.656

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-80f122c8-2
0.656

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-3
0.656

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-3496895b-3
0.656

View
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-10
0.656

View
NC(=O)NC[C@@H]1CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDJ-MED-d203f206-27
0.654

View
NC(=O)[C@H]1C[C@@H](O)CN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-33
0.653

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1Cn1ccnc1

EDG-MED-ba1ac7b9-21
0.651

View
CC1CN(CCO)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-27
0.651

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.649

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.649

View
O=C(O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-10
0.649

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCS(=O)(=O)N2CCCCC12

ALP-UNI-8e43a71e-1
0.646

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCS(=O)(=O)N2CCCCC12

ALP-UNI-3496895b-1
0.646

View
CNC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-2
0.646

View
CNC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-5
0.646

View
CNC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-6
0.646

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1

ALP-UNI-8e43a71e-11
0.643

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1

ALP-UNI-3496895b-11
0.643

View
CC1c2nncn2CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-19
0.643

View
N#CCN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

EDG-MED-ba1ac7b9-8
0.642

View
CN(C)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-1
0.640

View
CN(C)C(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-3
0.640

View
CN(C)C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-4
0.640

View
CN(CCO)C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-28
0.640

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnnn1C1CC1

EDJ-MED-d203f206-11
0.640

View
CCNC(=O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-1
0.635

View
CCNC(=O)CN1CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-10
0.635

View
CCNC(=O)CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-9
0.635

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(CCO)C1CC1

EDG-MED-ba1ac7b9-3
0.633

View
CC1Cn2nccc2CN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-18
0.633

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOCC1CC(F)F

EDG-MED-ba1ac7b9-20
0.633

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-8a629cb0-17
0.632

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-76695c4f-8
0.632

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-3496895b-9
0.632

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-8e43a71e-9
0.632

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-80f122c8-5
0.632

View
NC(=O)C1Cc2[nH]cnc2CN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-22
0.632

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1

EDJ-MED-d203f206-37
0.631

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(N2CCC(O)C2)C1

EDG-MED-ba1ac7b9-4
0.630

View
O=C1NC(=O)[C@@H]2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC[C@H]12

EDJ-MED-d203f206-35
0.628

View
N#C[C@@H]1CN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCO1

EDJ-MED-d203f206-25
0.627

View
NC(=O)[C@]1(O)CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDJ-MED-d203f206-39
0.627

View
COC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-5
0.626

View
CC12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC1(C)C(=O)NC2=O

ALP-UNI-76695c4f-10
0.626

View
C[C@@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@@]1(C)C(=O)NC2=O

KAD-UNI-8a629cb0-31
0.626

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1C[C@@H]2C[C@H]1CN2CC(F)F

EDG-MED-ba1ac7b9-23
0.625

View
C[C@H]1CN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)[C@H](C)CN1CCO

EDG-MED-ba1ac7b9-26
0.625

View
CS(=O)(=O)CC1CCCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

ALP-POS-67d5babe-3
0.623

View
CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-67d5babe-4
0.622

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-76695c4f-9
0.622

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-3496895b-10
0.622

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

KAD-UNI-8a629cb0-21
0.622

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@@H](O)[C@H](CO)C1

EDJ-MED-d203f206-40
0.622

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOCC2)CC1

EDG-MED-ba1ac7b9-32
0.622

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-8e43a71e-10
0.622

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCCOC2)CC1

EDG-MED-ba1ac7b9-31
0.620

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1

ALP-UNI-3496895b-8
0.619

View
CN1CCC(N(CCO)C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-30
0.619

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@](O)(CO)C1

EDJ-MED-d203f206-9
0.619

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1

ALP-UNI-8e43a71e-8
0.619

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-8e43a71e-6
0.617

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-8a629cb0-15
0.617

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-3496895b-6
0.617

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-76695c4f-7
0.617

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-80f122c8-4
0.617

View
C[C@@H](C(N)=O)N1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-8
0.614

View
CC(C(N)=O)N1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-76695c4f-5
0.614

View

Discussion:

Contributor: Ed Griffen, MedChemica - Wed, 20 Jan 2021 00:14:59 +0000