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Compound Detail

CHEMBL460465

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COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460465
Phase Preclinical
Structure Type MOL
InChI Key MINABFBKQMEGEQ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
5.22
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23FN4O4
MW 498.51
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.36

Activity Summary

Ki 5 meas. best 9.0
IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.0 7.9533 1.0 3
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 9.0 8.98 1.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 7.62 7.62 23.7 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.28 7.28 52.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 Ki 6.75 6.75 178.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor Ki = 1.0 nM 9.0 Inhibition of c-Met phosphorylation by HTRF assay 18553959
Hepatocyte growth factor receptor Ki = 1.1 nM 8.96 Inhibition of c-Met by HTRF assay 22320327
Vascular endothelial growth factor receptor 2 Ki = 24.0 nM 7.62 Inhibition of VEGFR2 by HTRF assay 18553959
Vascular endothelial growth factor receptor 2 Ki = 23.7 nM 7.62 Inhibition of VEGFR2 by HTRF assay 22320327
Hepatocyte growth factor receptor IC50 = 37.0 nM 7.43 Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells 18553959
Hepatocyte growth factor receptor IC50 = 37.1 nM 7.43 Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10... 22320327
Vascular endothelial growth factor receptor 2 IC50 = 52.0 nM 7.28 Inhibition VEGFR2-mediated survival of HUVEC 18553959
Insulin-like growth factor 1 receptor Ki = 178.0 nM 6.75 Inhibition of IGF1R by HTRF assay 22320327

Literature References

PubMed DOI Target Context # Activities
18553959 10.1021/jm800401t Hepatocyte growth factor receptor 2
18553959 10.1021/jm800401t Vascular endothelial growth factor receptor 2 2
22320327 10.1021/jm201331s Hepatocyte growth factor receptor 2
22320327 10.1021/jm201331s Unchecked 2
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1
22320327 10.1021/jm201331s Insulin-like growth factor 1 receptor 1
22320327 10.1021/jm201331s Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine