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Compound Detail

CHEMBL478442

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COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478442
Phase Preclinical
Structure Type MOL
InChI Key XRFFUVUJIBWJII-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.40
ALogP
6
HBA
2
HBD
76.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O3
MW 311.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.59

Activity Summary

IC50 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 9.22 8.01 0.6 3
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.34 8.34 4.6 1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 0.6 nM 9.22 Inhibition of human recombinant VEGFR2 18620382
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 4.6 nM 8.34 Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 18.0 nM 7.75 Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 88.0 nM 7.06 Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as re... 26874741
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 500.0 nM 6.3 Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed... 26874741

Literature References

PubMed DOI Target Context # Activities
26874741 10.1016/j.ejmech.2016.01.039 Vascular endothelial growth factor receptor 2 2
26874741 10.1016/j.ejmech.2016.01.039 Unchecked 2
18620382 10.1021/jm800566m Vascular endothelial growth factor receptor 2 1
- 10.6019/CHEMBL3301361 No relevant target 1
26874741 10.1016/j.ejmech.2016.01.039 Proto-oncogene tyrosine-protein kinase receptor Ret 1
26874741 10.1016/j.ejmech.2016.01.039 Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 1

Data from ChEMBL 36 via Core Engine