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Compound Detail

CHEMBL25579

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COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN(C)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25579
Phase Preclinical
Structure Type MOL
InChI Key HTZZYCNEQVCJJB-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
5.08
ALogP
7
HBA
1
HBD
72.4
PSA (Ų)
0.40
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 C23H21ClFN5O2
MW 453.91
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.63

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.22 8.22 6.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.0 7.0 100.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.7 6.61 200.0 2
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 6.7 6.7 200.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.8 5.8 1600.0 2
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 = 6.0 nM 8.22 Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a... 11881999
Vascular endothelial growth factor receptor 2 IC50 = 6.0 nM 8.22 Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP... 10639280
Vascular endothelial growth factor receptor 1 IC50 = 100.0 nM 7.0 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 100.0 nM 7.0 In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 ... 10639280
Vascular endothelial growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of human endothelial cell growth stimulate by vascular endothelial gr... 11881999
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 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
Fibroblast growth factor receptor 1 IC50 = 1600.0 nM 5.8 Inhibition fibroblast growth factor receptor TK kinase activity at a concentrati... 11881999
Fibroblast growth factor receptor 1 IC50 = 1600.0 nM 5.8 FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro. 10639280
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 ADMET 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
10639280 10.1021/jm990345w Vascular endothelial growth factor receptor 1 1
10639280 10.1021/jm990345w Vascular endothelial growth factor receptor 2 1
10639280 10.1021/jm990345w Fibroblast growth factor receptor 1 1
10639280 10.1021/jm990345w Unchecked 1
10639280 10.1021/jm990345w VEGF-receptor 2 and Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine