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Compound Detail

CHEMBL5176837

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COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176837
Phase Preclinical
Structure Type MOL
InChI Key IALDYVNFZAPNJV-UHFFFAOYSA-N
11
Targets
18
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.58
ALogP
8
HBA
2
HBD
81.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O
MW 389.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 9.22
Kd 9 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 11.0 9.5413 0.0 8
Aurora kinase B/Receptor-type tyrosine-protein kinase
CHEMBL3430908
 Kd 10.92 10.92 0.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.22 9.22 0.6 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.15 9.15 0.7 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.1 9.1 0.8 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 9.0 9.0 1.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 8.96 8.96 1.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.3 8.3 5.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 8.29 8.29 5.1 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 8.07 8.07 8.5 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 7.65 7.65 22.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.01 nM 11.0 Binding affinity to FLT3-ITD-D835V mutant (unknown origin) assessed as dissociat... 33719439
Aurora kinase B/Receptor-type tyrosine-protein kinase Kd = 0.012 nM 10.92 Binding affinity to FLT3-ITD-F691L mutant (unknown origin) assessed as dissociat... 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.29 nM 9.54 Binding affinity to FLT3-TKD-D835Y mutant (unknown origin) assessed as dissociat... 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.29 nM 9.54 Binding affinity to FLT3-TKD-D835V mutant (unknown origin) assessed as dissociat... 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.29 nM 9.54 Binding affinity to FLT3-TKD-D835H mutant (unknown origin) assessed as dissociat... 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.3 nM 9.52 Binding affinity to FLT3-R834Q mutant (unknown origin) assessed as dissociation ... 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.33 nM 9.48 Binding affinity to FLT3-N841I mutant (unknown origin) assessed as dissociation ... 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.36 nM 9.44 Binding affinity to FLT3-ITD (unknown origin) assessed as dissociation constant 33719439
Tyrosine-protein kinase ABL1 IC50 = 0.6 nM 9.22 Inhibition of ABL1 (unknown origin) 33719439
NT-3 growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of TrkC (unknown origin) 33719439
Interleukin-1 receptor-associated kinase 4 IC50 = 0.8 nM 9.1 Inhibition of IRAK4 (unknown origin) 33719439
Vascular endothelial growth factor receptor 3 IC50 = 1.0 nM 9.0 Inhibition of FLT4 (unknown origin) 33719439
Platelet-derived growth factor receptor alpha IC50 = 1.1 nM 8.96 Inhibition of PDGFR alpha (unknown origin) 33719439
Vascular endothelial growth factor receptor 2 IC50 = 5.0 nM 8.3 Inhibition of VEGFR2 (unknown origin) 33719439
Serine/threonine-protein kinase Chk2 IC50 = 5.1 nM 8.29 Inhibition of CHK2 (unknown origin) 33719439
Receptor-type tyrosine-protein kinase FLT3 Kd = 5.4 nM 8.27 Binding affinity to FLT3-K663Q mutant (unknown origin) assessed as dissociation ... 33719439
Epithelial discoidin domain-containing receptor 1 IC50 = 8.5 nM 8.07 Inhibition of DDR1 (unknown origin) 33719439
Interleukin-1 receptor-associated kinase 1 IC50 = 22.6 nM 7.65 Inhibition of IRAK1 (unknown origin) 33719439

Literature References

PubMed DOI Target Context # Activities
33719439 10.1021/acs.jmedchem.0c01851 Receptor-type tyrosine-protein kinase FLT3 9
33719439 10.1021/acs.jmedchem.0c01851 Aurora kinase B/Receptor-type tyrosine-protein kinase 1
33719439 10.1021/acs.jmedchem.0c01851 Interleukin-1 receptor-associated kinase 1 1
33719439 10.1021/acs.jmedchem.0c01851 Interleukin-1 receptor-associated kinase 4 1
33719439 10.1021/acs.jmedchem.0c01851 Tyrosine-protein kinase ABL1 1
33719439 10.1021/acs.jmedchem.0c01851 Serine/threonine-protein kinase Chk2 1
33719439 10.1021/acs.jmedchem.0c01851 Epithelial discoidin domain-containing receptor 1 1
33719439 10.1021/acs.jmedchem.0c01851 Tyrosine-protein kinase Fgr 1
33719439 10.1021/acs.jmedchem.0c01851 Vascular endothelial growth factor receptor 3 1
33719439 10.1021/acs.jmedchem.0c01851 Vascular endothelial growth factor receptor 2 1
33719439 10.1021/acs.jmedchem.0c01851 Platelet-derived growth factor receptor alpha 1
33719439 10.1021/acs.jmedchem.0c01851 NT-3 growth factor receptor 1

Data from ChEMBL 36 via Core Engine