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Compound Detail

CHEMBL4163870

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Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163870
Phase Preclinical
Structure Type MOL
InChI Key DXUDRTZDTCQOLU-UHFFFAOYSA-N
8
Targets
18
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.40
ALogP
7
HBA
4
HBD
110.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N8O
MW 418.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.84

Activity Summary

IC50 15 meas. best 9.72
Kd 3 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.72 8.2838 0.2 8
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 8.43 8.1933 3.7 3
MV4-11
CHEMBL613835
 IC50 7.8 7.8 16.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 7.64 7.64 23.0 1
MOLM-13
CHEMBL3706572
 IC50 7.41 7.41 39.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.02 7.02 94.6 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.66 6.66 220.2 1
K562
CHEMBL385
 IC50 6.63 6.63 235.0 1
HL-60
CHEMBL383
 IC50 6.48 6.48 334.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.4 mL.min-1.g-1 Homo sapiens
T1/2 2.45 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.19 nM 9.72 Inhibition of human FLT3 by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.79 nM 8.75 Inhibition of human FLT3 D835Y mutant by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 Kd = 3.7 nM 8.43 Binding affinity to human FLT3 ITD/D835V double mutant expressed in bacterial ex... 29894944
Receptor-type tyrosine-protein kinase FLT3 Kd = 5.33 nM 8.27 Binding affinity to human FLT3 D835Y mutant (Q580 to Y969 residues) expressed in... 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6.97 nM 8.16 Inhibition of human FLT3 F594_R595insR mutant by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8.74 nM 8.06 Inhibition of human FLT3 R595_E596 mutant by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9.15 nM 8.04 Inhibition of human FLT3 F594_R595insREY mutant by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 12.85 nM 7.89 Inhibition of human FLT3 ITD-W51 mutant by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 Kd = 13.12 nM 7.88 Binding affinity to human FLT3 ITD/F691L double mutant expressed in bacterial ex... 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 14.94 nM 7.83 Inhibition of human FLT3 ITD-NPOS mutant by Hotspot assay 29894944
Receptor-type tyrosine-protein kinase FLT3 IC50 = 15.28 nM 7.82 Inhibition of human FLT3 Y591-V592 mutant by Hotspot assay 29894944
MV4-11 IC50 = 16.0 nM 7.8 Growth inhibition of human MV4-11 cells harboring FLT3-ITD after 72 hrs by Cell-... 29894944
Vascular endothelial growth factor receptor 3 IC50 = 23.01 nM 7.64 Inhibition of human FLT4 by Hotspot assay 29894944
MOLM-13 IC50 = 39.0 nM 7.41 Growth inhibition of human MOLM13 cells harboring FLT3-ITD after 72 hrs by Cell-... 29894944
Vascular endothelial growth factor receptor 2 IC50 = 94.62 nM 7.02 Inhibition of human KDR by Hotspot assay 29894944
Vascular endothelial growth factor receptor 1 IC50 = 220.19 nM 6.66 Inhibition of human FLT1 by Hotspot assay 29894944
K562 IC50 = 235.0 nM 6.63 Growth inhibition of FLT3 null human K562 cells after 72 hrs by Cell-Titer Glo a... 29894944
HL-60 IC50 = 334.0 nM 6.48 Growth inhibition of human HL60 cells expressing low levels of FLT3 after 72 hrs... 29894944

Literature References

PubMed DOI Target Context # Activities
29894944 10.1016/j.ejmech.2018.06.010 Receptor-type tyrosine-protein kinase FLT3 16
29894944 10.1016/j.ejmech.2018.06.010 MV4-11 14
29894944 10.1016/j.ejmech.2018.06.010 ADMET 3
29894944 10.1016/j.ejmech.2018.06.010 Vascular endothelial growth factor receptor 1 2
29894944 10.1016/j.ejmech.2018.06.010 Vascular endothelial growth factor receptor 2 2
29894944 10.1016/j.ejmech.2018.06.010 Vascular endothelial growth factor receptor 3 2
29894944 10.1016/j.ejmech.2018.06.010 Cyclin-dependent kinase 2 1
29894944 10.1016/j.ejmech.2018.06.010 Cyclin-dependent kinase 6 1
29894944 10.1016/j.ejmech.2018.06.010 Mast/stem cell growth factor receptor Kit 1
29894944 10.1016/j.ejmech.2018.06.010 Unchecked 1
29894944 10.1016/j.ejmech.2018.06.010 MOLM-13 1
29894944 10.1016/j.ejmech.2018.06.010 MOLT-4 1
29894944 10.1016/j.ejmech.2018.06.010 HL-60 1
29894944 10.1016/j.ejmech.2018.06.010 K562 1
29894944 10.1016/j.ejmech.2018.06.010 Jurkat 1

Data from ChEMBL 36 via Core Engine