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Compound Detail

CHEMBL24137

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COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24137
Phase Preclinical
Structure Type MOL
InChI Key JNAHSSCHKKAPHI-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

446.9
MW (Da)
4.28
ALogP
7
HBA
1
HBD
68.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClFN4O3
MW 446.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.05 8.05 9.0 2
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.3 7.3 50.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.0 6.85 100.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.7 6.7 200.0 2
HUVEC
CHEMBL613979
 IC50 5.7 5.7 2000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.17 5.17 6700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 9.0 nM 8.05 Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a... 11881999
Vascular endothelial growth factor receptor 2 IC50 = 9.0 nM 8.05 Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP... 10639280
Vascular endothelial growth factor receptor IC50 = 50.0 nM 7.3 Inhibition of human endothelial cell growth stimulate by vascular endothelial gr... 11881999
Epidermal growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 200.0 nM 6.7 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 200.0 nM 6.7 In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 ... 10639280
HUVEC IC50 = 2000.0 nM 5.7 Inhibition of basal unstimulated growth of human endothelial cell 11881999
Fibroblast growth factor receptor 1 IC50 = 6700.0 nM 5.17 Inhibition fibroblast growth factor receptor TK kinase activity at a concentrati... 11881999
Fibroblast growth factor receptor 1 IC50 = 6700.0 nM 5.17 FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro. 10639280

Literature References

PubMed DOI Target Context # Activities
11881999 10.1021/jm011022e No relevant target 4
11881999 10.1021/jm011022e Epidermal growth factor receptor 2
11881999 10.1021/jm011022e ADMET 2
10639280 10.1021/jm990345w Mus musculus 2
- 10.6019/CHEMBL3301361 No relevant target 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 Rattus norvegicus 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