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Compound Detail

CHEMBL5195819

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Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195819
Phase Preclinical
Structure Type MOL
InChI Key PSWGWAASIOJSFB-UFJWZKLXSA-N
Parent Compound CHEMBL5222324
Active Moiety CHEMBL5222324
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
1.63
ALogP
6
HBA
3
HBD
95.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN5O3
MW 439.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 9.74
Kd 1 meas. best 10.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 10.81 10.81 0.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.74 9.665 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1360.0 ng.hr.mL-1 Mus musculus
CL 116.0 mL.min-1.kg-1 Mus musculus
T1/2 1.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.0154 nM 10.81 Binding affinity to FLT3 ITD/F691L double mutant (unknown origin) by KINOMEscan ... 35489222
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.18 nM 9.74 Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculo... 35489222
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.26 nM 9.59 Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residu... 35489222

Literature References

PubMed DOI Target Context # Activities
35489222 10.1016/j.ejmech.2022.114356 Receptor-type tyrosine-protein kinase FLT3 15
35489222 10.1016/j.ejmech.2022.114356 ADMET 6
35489222 10.1016/j.ejmech.2022.114356 MOLM-14 4
35489222 10.1016/j.ejmech.2022.114356 BaF3 3
35489222 10.1016/j.ejmech.2022.114356 Platelet-derived growth factor receptor alpha 1
35489222 10.1016/j.ejmech.2022.114356 PC-3 1
35489222 10.1016/j.ejmech.2022.114356 HepG2 1
35489222 10.1016/j.ejmech.2022.114356 Huh-7 1
35489222 10.1016/j.ejmech.2022.114356 Cyclin-dependent kinase 9 1
35489222 10.1016/j.ejmech.2022.114356 Cyclin-dependent kinase 5 1
35489222 10.1016/j.ejmech.2022.114356 Cyclin-dependent kinase 2 1
35489222 10.1016/j.ejmech.2022.114356 Cyclin-dependent kinase 1 1
35489222 10.1016/j.ejmech.2022.114356 Mast/stem cell growth factor receptor Kit 1
35489222 10.1016/j.ejmech.2022.114356 Macrophage colony-stimulating factor 1 receptor 1
35489222 10.1016/j.ejmech.2022.114356 Platelet-derived growth factor receptor beta 1
35489222 10.1016/j.ejmech.2022.114356 Proto-oncogene tyrosine-protein kinase receptor Ret 1
35489222 10.1016/j.ejmech.2022.114356 NT-3 growth factor receptor 1
35489222 10.1016/j.ejmech.2022.114356 BDNF/NT-3 growth factors receptor 1
35489222 10.1016/j.ejmech.2022.114356 NUAK family SNF1-like kinase 1 1
35489222 10.1016/j.ejmech.2022.114356 Vascular endothelial growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine