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Compound Detail

CHEMBL1744349

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COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744349
Phase Preclinical
Structure Type MOL
InChI Key GLWMVLJYJDOISA-FXRZFVDSSA-N
Parent Compound CHEMBL28148
Active Moiety CHEMBL28148
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
5.21
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25Cl2FN4O2
MW 479.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.4 7.4 40.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.4 7.4 40.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.1 7.075 80.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.12 6.12 750.0 1
HUVEC
CHEMBL613979
 IC50 6.0 6.0 1000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 40.0 nM 7.4 Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a... 11881999
Vascular endothelial growth factor receptor IC50 = 40.0 nM 7.4 Inhibition of human endothelial cell growth stimulate by vascular endothelial gr... 11881999
Epidermal growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Epidermal growth factor receptor IC50 = 90.0 nM 7.05 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 750.0 nM 6.12 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
HUVEC IC50 = 1000.0 nM 6.0 Inhibition of basal unstimulated growth of human endothelial cell 11881999
Fibroblast growth factor receptor 1 IC50 = 1900.0 nM 5.72 Inhibition fibroblast growth factor receptor TK kinase activity at a concentrati... 11881999

Literature References

PubMed DOI Target Context # Activities
11881999 10.1021/jm011022e Epidermal growth factor receptor 2
11881999 10.1021/jm011022e Vascular endothelial growth factor receptor 1 1
11881999 10.1021/jm011022e Vascular endothelial growth factor receptor 2 1
11881999 10.1021/jm011022e Fibroblast growth factor receptor 1 1
11881999 10.1021/jm011022e Vascular endothelial growth factor receptor 1
11881999 10.1021/jm011022e HUVEC 1

Data from ChEMBL 36 via Core Engine