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Compound Detail

CHEMBL2448066

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COc1cc2c(Nc3cc(O)c(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448066
Phase Preclinical
Structure Type MOL
InChI Key YFJCGABCABZPAI-UHFFFAOYSA-N
Parent Compound CHEMBL24409
Active Moiety CHEMBL24409
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

446.9
MW (Da)
4.60
ALogP
7
HBA
2
HBD
79.7
PSA (Ų)
0.57
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 C22H25Cl2FN4O3
MW 483.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 8.52 8.52 3.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.1 8.1 8.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.7 7.7 20.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.16 7.08 70.0 2
HUVEC
CHEMBL613979
 IC50 6.3 6.3 500.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human endothelial cell growth stimulate by vascular endothelial gr... 11881999
Vascular endothelial growth factor receptor 2 IC50 = 8.0 nM 8.1 Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 20.0 nM 7.7 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Epidermal growth factor receptor IC50 = 70.0 nM 7.16 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Epidermal growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
HUVEC IC50 = 500.0 nM 6.3 Inhibition of basal unstimulated growth of human endothelial cell 11881999
Fibroblast growth factor receptor 1 IC50 = 900.0 nM 6.05 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