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Compound Detail

CHEMBL2113175

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COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113175
Phase Preclinical
Structure Type MOL
InChI Key CTIUEAVLGKLBEJ-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
2.32
ALogP
9
HBA
1
HBD
108.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F2N3O6
MW 449.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.01

Activity Summary

IC50 5 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.04 7.544 9.1 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 15.0 hr -
T1/2 11.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 9.1 nM 8.04 Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 ... 16302797
Vascular endothelial growth factor receptor 2 IC50 = 18.5 nM 7.73 Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 m... 16302797
Vascular endothelial growth factor receptor 2 IC50 = 21.3 nM 7.67 Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 ... 16302797
Vascular endothelial growth factor receptor 2 IC50 = 24.8 nM 7.61 Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 ... 16302797
Vascular endothelial growth factor receptor 2 IC50 = 212.0 nM 6.67 Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expres... 16302797

Literature References

PubMed DOI Target Context # Activities
16302797 10.1021/jm050559f Vascular endothelial growth factor receptor 2 5
16302797 10.1021/jm050559f ADMET 2

Data from ChEMBL 36 via Core Engine