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Compound Detail

CHEMBL3775940

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COc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775940
Phase Preclinical
Structure Type MOL
InChI Key BVMMMLLTDUAVFA-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
15
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 -0.71

Activity Summary

IC50 5 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.36 7.36 44.0 2
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 5.68 5.68 2100.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.24 5.24 5700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.2 mL.min-1.g-1 Homo sapiens
CL 28.2 mL.min-1.g-1 Mus musculus
F 35.0 % Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 3.667 hr Homo sapiens
T1/2 1.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 44.0 nM 7.36 Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b... 26874741
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 44.0 nM 7.36 Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) us... 27086121
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 2100.0 nM 5.68 Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed... 26874741
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 2100.0 nM 5.68 Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient ... 27086121
Vascular endothelial growth factor receptor 2 IC50 = 5700.0 nM 5.24 Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr... 26874741

Literature References

PubMed DOI Target Context # Activities
26874741 10.1016/j.ejmech.2016.01.039 ADMET 4
26874741 10.1016/j.ejmech.2016.01.039 Mus musculus 3
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
26874741 10.1016/j.ejmech.2016.01.039 Liver microsome 1
26874741 10.1016/j.ejmech.2016.01.039 Hepatocyte 1
26874741 10.1016/j.ejmech.2016.01.039 No relevant target 1
27086121 10.1016/j.bmcl.2016.03.100 Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 1
27086121 10.1016/j.bmcl.2016.03.100 Unchecked 1
27086121 10.1016/j.bmcl.2016.03.100 Proto-oncogene tyrosine-protein kinase receptor Ret 1
27086121 10.1016/j.bmcl.2016.03.100 Vascular endothelial growth factor receptor 2 1
27086121 10.1016/j.bmcl.2016.03.100 Liver microsome 1
27086121 10.1016/j.bmcl.2016.03.100 Hepatocyte 1

Data from ChEMBL 36 via Core Engine