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Compound Detail

CHEMBL440727

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

Basic Information

ChEMBL ID CHEMBL440727
Phase Preclinical
Structure Type MOL
InChI Key XHXOJKOXEKXDSQ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
3.54
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 C17H16FN3O3
MW 329.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.62

Activity Summary

IC50 8 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.12 9.12 0.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.64 8.455 2.3 4
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.52 7.52 30.0 1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 7.39 7.39 41.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.6 5.6 2500.0 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 = 0.75 nM 9.12 Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 2.3 nM 8.64 Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr... 26874741
Vascular endothelial growth factor receptor 2 IC50 = 2.3 nM 8.64 Inhibition of KDR (unknown origin) using peptide substrate incubated for 90 mins... 37453330
Vascular endothelial growth factor receptor 2 IC50 = 3.0 nM 8.52 Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP... 10639280
Vascular endothelial growth factor receptor 2 IC50 = 9.5 nM 8.02 Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as re... 26874741
Vascular endothelial growth factor receptor 1 IC50 = 30.0 nM 7.52 In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 ... 10639280
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 41.0 nM 7.39 Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed... 26874741
Fibroblast growth factor receptor 1 IC50 = 2500.0 nM 5.6 FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro. 10639280

Literature References

PubMed DOI Target Context # Activities
10639280 10.1021/jm990345w Mus musculus 2
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
10639280 10.1021/jm990345w Vascular endothelial growth factor receptor 1 1
10639280 10.1021/jm990345w Vascular endothelial growth factor receptor 2 1
10639280 10.1021/jm990345w Fibroblast growth factor receptor 1 1
10639280 10.1021/jm990345w Rattus norvegicus 1
10639280 10.1021/jm990345w Unchecked 1
10639280 10.1021/jm990345w VEGF-receptor 2 and Fibroblast growth factor receptor 1 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
26874741 10.1016/j.ejmech.2016.01.039 Mus musculus 1
26874741 10.1016/j.ejmech.2016.01.039 ADMET 1
37453330 10.1016/j.ejmech.2023.115626 Vascular endothelial growth factor receptor 2 1
37453330 10.1016/j.ejmech.2023.115626 ADMET 1

Data from ChEMBL 36 via Core Engine