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Compound Detail

CHEMBL422758

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COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422758
Phase Preclinical
Structure Type MOL
InChI Key KQEHWOWUWGAOSR-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
5.03
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClF2N4O2
MW 448.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.14

Activity Summary

IC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.6 7.6 25.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.22 7.22 60.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.52 6.52 300.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.52 6.435 300.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 25.0 nM 7.6 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
Vascular endothelial growth factor receptor 1 IC50 = 300.0 nM 6.52 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Epidermal growth factor receptor IC50 = 300.0 nM 6.52 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Epidermal growth factor receptor IC50 = 450.0 nM 6.35 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
Fibroblast growth factor receptor 1 IC50 = 1700.0 nM 5.77 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