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Compound Detail

CHEMBL489326

EXELIXIS
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COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489326
Name EXELIXIS
Phase Preclinical
Structure Type MOL
InChI Key CKRJSIFFXMHDSE-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
5.68
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23F2N3O5
MW 519.50
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.98

Activity Summary

IC50 13 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 10.46 8.87 0.0 4
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.89 7.9533 1.3 6
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 8.15 7.765 7.0 2
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 0.035 nM 10.46 Inhibition of human recombinant full length VEGFR2 using poly (Glu,Tyr) as subst... 26555154
Hepatocyte growth factor receptor IC50 = 1.3 nM 8.89 Inhibition of human recombinant full length MET using poly (Glu,Tyr) as substrat... 26555154
Vascular endothelial growth factor receptor 2 IC50 = 1.9 nM 8.72 Inhibition of VEGFR2 in human MDA-MB-231 cells assessed as receptor phosphorylat... 26555154
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of VEGFR2 19211249
Unchecked IC50 = 7.0 nM 8.15 Inhibition of GST-tagged VEGFR expressed in Sf9 cells 19854051
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of VEGFR2 (unknown origin) 23644189
Tyrosine-protein kinase receptor UFO IC50 = 7.0 nM 8.15 Inhibition of human recombinant full length AXL using poly (Glu,Tyr) as substrat... 26555154
Hepatocyte growth factor receptor IC50 = 7.8 nM 8.11 Inhibition of MET in human MDA-MB-231 cells assessed as receptor phosphorylation... 26555154
Hepatocyte growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of c-Met 19211249
Hepatocyte growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of GST-tagged c-Met expressed in Sf9 cells 19854051
Hepatocyte growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of c-Met (unknown origin) 23644189
Tyrosine-protein kinase receptor UFO IC50 = 42.0 nM 7.38 Inhibition of AXL in human MDA-MB-231 cells assessed as receptor phosphorylation... 26555154

Literature References

PubMed DOI Target Context # Activities
26555154 10.1021/acs.jmedchem.5b01273 Tyrosine-protein kinase receptor UFO 2
26555154 10.1021/acs.jmedchem.5b01273 Hepatocyte growth factor receptor 2
26555154 10.1021/acs.jmedchem.5b01273 Vascular endothelial growth factor receptor 2 2
26555154 10.1021/acs.jmedchem.5b01273 Unchecked 2
19211249 10.1016/j.bmcl.2009.01.068 Hepatocyte growth factor receptor 1
19211249 10.1016/j.bmcl.2009.01.068 Vascular endothelial growth factor receptor 2 1
19854051 10.1016/j.bmcl.2009.10.040 Unchecked 1
19854051 10.1016/j.bmcl.2009.10.040 Hepatocyte growth factor receptor 1
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1
23644189 10.1016/j.ejmech.2013.04.001 Vascular endothelial growth factor receptor 2 1
23644189 10.1016/j.ejmech.2013.04.001 Hepatocyte growth factor receptor 1

Data from ChEMBL 36 via Core Engine