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Compound Detail

CHEMBL5089164

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Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089164
Phase Preclinical
Structure Type MOL
InChI Key LSEAQLOYCHTEOK-OKILXGFUSA-N
22
Targets
33
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.77
ALogP
7
HBA
3
HBD
97.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N6O
MW 432.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 33 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 9.8 8.4057 0.2 7
MV4-11
CHEMBL613835
 IC50 9.12 9.12 0.8 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.83 8.638 1.5 5
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.65 7.65 22.6 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.58 7.58 26.3 1
Aurora kinase A
CHEMBL4722
 IC50 7.44 7.44 36.6 1
Kasumi 1
CHEMBL613988
 IC50 6.88 6.88 131.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.65 6.65 224.8 1
MCF7
CHEMBL387
 IC50 6.57 6.57 271.3 1
Ephrin type-A receptor 1
CHEMBL5810
 IC50 6.41 6.41 392.9 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.22 6.22 607.1 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.08 6.08 830.1 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 IC50 6.07 6.07 859.5 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 6.04 6.04 919.4 1
MM1.S
CHEMBL4296471
 IC50 5.92 5.92 1208.5 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.85 5.85 1416.5 1
WI-38
CHEMBL614391
 IC50 5.79 5.79 1618.7 1
Unchecked
CHEMBL612545
 IC50 5.76 5.76 1735.7 1
HeLa
CHEMBL399
 IC50 5.68 5.68 2067.3 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.63 5.63 2343.5 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 5.57 5.57 2667.5 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.34 5.34 4524.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3697.0 ng.hr.mL-1 Mus musculus
AUC 5278.0 ng.hr.mL-1 Mus musculus
Cmax 1792.11 nM Mus musculus
T1/2 3.7 hr Mus musculus
Tmax 3.33 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.16 nM 9.8 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835F mutant... 35138851
MV4-11 IC50 = 0.75 nM 9.12 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 35138851
MV4-11 IC50 = 0.75 nM 9.12 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 37584545
BaF3 IC50 = 0.84 nM 9.08 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD mutant a... 35138851
BaF3 IC50 = 1.17 nM 8.93 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-D835Y do... 35138851
BaF3 IC50 = 1.29 nM 8.89 Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835V mutant... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.48 nM 8.83 Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 r... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.48 nM 8.83 Inhibition of wild type FLT3 (unknown origin) using peptide substrate TK-S and A... 37584545
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.87 nM 8.54 Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 res... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.87 nM 8.54 Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S an... 37584545
BaF3 IC50 = 3.56 nM 8.45 Antiproliferative activity against mouse BaF3 cells expressing FLT3-F691L mutant... 35138851
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3.56 nM 8.45 Inhibition of human recombinant C terminal hFc tagged FLT3 (Asn27-Ser543 residue... 35138851
BaF3 IC50 = 14.5 nM 7.84 Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-F691L do... 35138851
High affinity nerve growth factor receptor IC50 = 22.56 nM 7.65 Inhibition of human recombinant TRKA incubated for 1 hrs by HTRF KinEASE TK assa... 35138851
Serine/threonine-protein kinase Chk1 IC50 = 26.26 nM 7.58 Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substr... 37584545
Aurora kinase A IC50 = 36.62 nM 7.44 Inhibition of human recombinant AURKA incubated for 1 hrs by HTRF KinEASE TK ass... 35138851
Kasumi 1 IC50 = 131.1 nM 6.88 Antiproliferative activity against human Kasumi-1 cells assessed as reduction in... 35138851
Tyrosine-protein kinase JAK3 IC50 = 224.85 nM 6.65 Inhibition of human recombinant JAK3 incubated for 1 hrs by HTRF KinEASE TK assa... 35138851
MCF7 IC50 = 271.3 nM 6.57 Antiproliferative activity against human MCF-7 cells assessed as reduction in ce... 35138851
Ephrin type-A receptor 1 IC50 = 392.9 nM 6.41 Inhibition of human recombinant EPHA1 incubated for 1 hrs by HTRF KinEASE TK ass... 35138851

Literature References

PubMed DOI Target Context # Activities
35138851 10.1021/acs.jmedchem.1c01792 ADMET 25
35138851 10.1021/acs.jmedchem.1c01792 Receptor-type tyrosine-protein kinase FLT3 16
35138851 10.1021/acs.jmedchem.1c01792 BaF3 9
35138851 10.1021/acs.jmedchem.1c01792 Unchecked 4
35138851 10.1021/acs.jmedchem.1c01792 Mast/stem cell growth factor receptor Kit 3
35138851 10.1021/acs.jmedchem.1c01792 Danio rerio 2
37584545 10.1021/acs.jmedchem.3c00245 Receptor-type tyrosine-protein kinase FLT3 2
35138851 10.1021/acs.jmedchem.1c01792 Z-138 1
35138851 10.1021/acs.jmedchem.1c01792 Cyclin-dependent kinase 2 1
35138851 10.1021/acs.jmedchem.1c01792 Cyclin-dependent kinase 1 1
35138851 10.1021/acs.jmedchem.1c01792 Cyclin-dependent kinase 6 1
35138851 10.1021/acs.jmedchem.1c01792 Epidermal growth factor receptor 1
35138851 10.1021/acs.jmedchem.1c01792 MV4-11 1
35138851 10.1021/acs.jmedchem.1c01792 Ephrin type-A receptor 1 1
35138851 10.1021/acs.jmedchem.1c01792 MM1.S 1
35138851 10.1021/acs.jmedchem.1c01792 ALK tyrosine kinase receptor 1
37584545 10.1021/acs.jmedchem.3c00245 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35138851 10.1021/acs.jmedchem.1c01792 Kasumi 1 1
35138851 10.1021/acs.jmedchem.1c01792 HeLa 1
35138851 10.1021/acs.jmedchem.1c01792 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine