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Compound Detail

CHEMBL459647

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

Basic Information

ChEMBL ID CHEMBL459647
Phase Preclinical
Structure Type MOL
InChI Key AROMUEFGOQGFHF-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
6.34
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.25
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 C31H29FN4O4
MW 540.60
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.21

Activity Summary

Ki 5 meas. best 8.1
IC50 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.1 7.16 8.0 3
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 8.1 8.1 7.9 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.48 6.48 329.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 Ki 6.04 6.04 915.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.0 6.0 999.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 8.0 nM 8.1 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor Ki = 8.0 nM 8.1 Inhibition of c-Met phosphorylation by HTRF assay 18553959
Hepatocyte growth factor receptor Ki = 7.9 nM 8.1 Inhibition of c-Met by HTRF assay 22320327
Hepatocyte growth factor receptor IC50 = 204.0 nM 6.69 Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells 18553959
Hepatocyte growth factor receptor IC50 = 205.0 nM 6.69 Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10... 22320327
Vascular endothelial growth factor receptor 2 IC50 = 329.0 nM 6.48 Inhibition VEGFR2-mediated survival of HUVEC 18553959
Insulin-like growth factor 1 receptor Ki = 915.0 nM 6.04 Inhibition of IGF1R by HTRF assay 22320327
Vascular endothelial growth factor receptor 2 Ki = 999.0 nM 6.0 Inhibition of VEGFR2 by HTRF assay 18553959
Vascular endothelial growth factor receptor 2 Ki = 1000.0 nM 6.0 Inhibition of VEGFR2 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