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Compound Detail

CHEMBL2448064

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COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCNCC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448064
Phase Preclinical
Structure Type MOL
InChI Key UBBYQZKXXIHLOK-UHFFFAOYSA-N
Parent Compound CHEMBL26456
Active Moiety CHEMBL26456
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
4.55
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2FN4O2
MW 453.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.3 7.3 50.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.22 7.22 60.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.0 6.76 100.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.0 6.0 1000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.3 5.3 5000.0 1
HUVEC
CHEMBL613979
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 50.0 nM 7.3 Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a... 11881999
Vascular endothelial growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of human endothelial cell growth stimulate by vascular endothelial gr... 11881999
Epidermal growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Epidermal growth factor receptor IC50 = 300.0 nM 6.52 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 1000.0 nM 6.0 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Fibroblast growth factor receptor 1 IC50 = 5000.0 nM 5.3 Inhibition fibroblast growth factor receptor TK kinase activity at a concentrati... 11881999
HUVEC IC50 = 5000.0 nM 5.3 Inhibition of basal unstimulated growth of human endothelial cell 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