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Compound Detail

CHEMBL1744347

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COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744347
Phase Preclinical
Structure Type MOL
InChI Key NGIKZWFLDYXFHS-UHFFFAOYSA-N
Parent Compound CHEMBL431696
Active Moiety CHEMBL431696
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
4.19
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.51
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 C23H28Cl2FN5O2
MW 496.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.7 7.7 20.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.3 7.3 50.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.12 7.06 75.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.22 6.22 600.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.68 5.68 2100.0 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 = 20.0 nM 7.7 Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a... 11881999
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 = 75.0 nM 7.12 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
Epidermal growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 600.0 nM 6.22 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Fibroblast growth factor receptor 1 IC50 = 2100.0 nM 5.68 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 No relevant target 4
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

Data from ChEMBL 36 via Core Engine