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Compound Detail

CHEMBL5092606

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CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092606
Phase Preclinical
Structure Type MOL
InChI Key ZFKQQXLECNVLOF-OKILXGFUSA-N
21
Targets
28
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.62
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N6O
MW 422.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.45

Activity Summary

IC50 28 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.85 7.84 1.4 6
MV4-11
CHEMBL613835
 IC50 8.49 8.49 3.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.3 8.2133 5.0 3
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.44 7.44 36.5 1
Aurora kinase A
CHEMBL4722
 IC50 7.25 7.25 56.4 1
Kasumi 1
CHEMBL613988
 IC50 6.71 6.71 196.3 1
Ephrin type-A receptor 1
CHEMBL5810
 IC50 6.52 6.52 303.4 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.48 6.48 333.1 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.21 6.21 610.9 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.08 6.08 834.9 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 5.99 5.99 1016.0 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 IC50 5.89 5.89 1277.3 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 5.85 5.85 1416.5 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.74 5.74 1812.5 1
MM1.S
CHEMBL4296471
 IC50 5.67 5.67 2145.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.64 5.64 2308.5 1
MCF7
CHEMBL387
 IC50 5.44 5.44 3617.7 1
HeLa
CHEMBL399
 IC50 5.26 5.26 5531.3 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.15 5.15 7137.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.13 5.13 7453.0 1
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7851.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4542.0 ng.hr.mL-1 Mus musculus
AUC 4591.0 ng.hr.mL-1 Mus musculus
Cmax 2920.99 nM Mus musculus
T1/2 2.8 hr Mus musculus
Tmax 1.67 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 1.41 nM 8.85 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835V mutant... 35138851
MV4-11 IC50 = 3.2 nM 8.49 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.95 nM 8.3 Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 res... 35138851
BaF3 IC50 = 5.02 nM 8.3 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835F mutant... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6.25 nM 8.2 Inhibition of human recombinant C terminal hFc tagged FLT3 (Asn27-Ser543 residue... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.22 nM 8.14 Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 r... 35138851
BaF3 IC50 = 19.23 nM 7.72 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-D835Y do... 35138851
BaF3 IC50 = 23.32 nM 7.63 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD mutant a... 35138851
BaF3 IC50 = 28.84 nM 7.54 Antiproliferative activity against mouse BaF3 cells expressing FLT3-F691L mutant... 35138851
High affinity nerve growth factor receptor IC50 = 36.46 nM 7.44 Inhibition of human recombinant TRKA incubated for 1 hrs by HTRF KinEASE TK assa... 35138851
Aurora kinase A IC50 = 56.38 nM 7.25 Inhibition of human recombinant AURKA incubated for 1 hrs by HTRF KinEASE TK ass... 35138851
BaF3 IC50 = 99.62 nM 7.0 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-F691L do... 35138851
Kasumi 1 IC50 = 196.33 nM 6.71 Antiproliferative activity against human Kasumi-1 cells assessed as reduction in... 35138851
Ephrin type-A receptor 1 IC50 = 303.35 nM 6.52 Inhibition of human recombinant EPHA1 incubated for 1 hrs by HTRF KinEASE TK ass... 35138851
Tyrosine-protein kinase JAK3 IC50 = 333.15 nM 6.48 Inhibition of human recombinant JAK3 incubated for 1 hrs by HTRF KinEASE TK assa... 35138851
Cytoplasmic tyrosine-protein kinase BMX IC50 = 610.9 nM 6.21 Inhibition of human recombinant BMX incubated for 1 hrs by HTRF KinEASE TK assay 35138851
Cyclin-dependent kinase 2 IC50 = 834.9 nM 6.08 Inhibition of human recombinant CDK2 incubated for 1 hrs by HTRF KinEASE TK assa... 35138851
Insulin-like growth factor 1 receptor IC50 = 1016.0 nM 5.99 Inhibition of human recombinant IGF1R incubated for 1 hrs by HTRF KinEASE TK ass... 35138851
Serine/threonine-protein kinase PAK 1 IC50 = 1277.3 nM 5.89 Inhibition of human recombinant PAK1 incubated for 1 hrs by HTRF KinEASE TK assa... 35138851
Cyclin-dependent kinase 6 IC50 = 1416.5 nM 5.85 Inhibition of human recombinant CDK6 incubated for 1 hrs by HTRF KinEASE TK assa... 35138851

Literature References

PubMed DOI Target Context # Activities
35138851 10.1021/acs.jmedchem.1c01792 Receptor-type tyrosine-protein kinase FLT3 16
35138851 10.1021/acs.jmedchem.1c01792 BaF3 8
35138851 10.1021/acs.jmedchem.1c01792 ADMET 7
35138851 10.1021/acs.jmedchem.1c01792 Unchecked 4
35138851 10.1021/acs.jmedchem.1c01792 Wee1-like protein kinase 1
35138851 10.1021/acs.jmedchem.1c01792 High affinity nerve growth factor receptor 1
35138851 10.1021/acs.jmedchem.1c01792 HeLa 1
35138851 10.1021/acs.jmedchem.1c01792 Kasumi 1 1
35138851 10.1021/acs.jmedchem.1c01792 MCF7 1
35138851 10.1021/acs.jmedchem.1c01792 ALK tyrosine kinase receptor 1
35138851 10.1021/acs.jmedchem.1c01792 MM1.S 1
35138851 10.1021/acs.jmedchem.1c01792 MV4-11 1
35138851 10.1021/acs.jmedchem.1c01792 Mast/stem cell growth factor receptor Kit 1
35138851 10.1021/acs.jmedchem.1c01792 Cyclin-dependent kinase 6 1
35138851 10.1021/acs.jmedchem.1c01792 Cyclin-dependent kinase 1 1
35138851 10.1021/acs.jmedchem.1c01792 Cyclin-dependent kinase 2 1
35138851 10.1021/acs.jmedchem.1c01792 Z-138 1
35138851 10.1021/acs.jmedchem.1c01792 Epidermal growth factor receptor 1
35138851 10.1021/acs.jmedchem.1c01792 Ephrin type-A receptor 1 1
35138851 10.1021/acs.jmedchem.1c01792 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine