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Compound Detail

CHEMBL3775169

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COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775169
Phase Preclinical
Structure Type MOL
InChI Key FHZCSNTVCRCIKT-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.37
ALogP
6
HBA
2
HBD
76.5
PSA (Ų)
0.76
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 C16H13F2N3O3
MW 333.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.75

Activity Summary

IC50 5 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.39 9.39 0.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.02 7.74 9.5 3
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.41 nM 9.39 Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 9.5 nM 8.02 Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 9.5 nM 8.02 Inhibition of KDR (unknown origin) using peptide substrate incubated for 90 mins... 37453330
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 53.0 nM 7.28 Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 66.0 nM 7.18 Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as re... 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
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
37453330 10.1016/j.ejmech.2023.115626 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine