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Compound Detail

CHEMBL1907764

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COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1907764
Phase Preclinical
Structure Type MOL
InChI Key JFGLOXKNWPNMQT-CQSZACIVSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
5.00
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.54
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 C22H24BrFN4O2
MW 475.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 9.0 9.0 1.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.22 7.22 60.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.82 6.76 150.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.3 6.3 500.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.75 5.75 1800.0 1
HUVEC
CHEMBL613979
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 1.0 nM 9.0 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
Epidermal growth factor receptor IC50 = 150.0 nM 6.82 Inhibition of human endothelial cell growth stimulate by endothelial growth fact... 11881999
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of epidermal growth factor receptor kinase activity at a concentratio... 11881999
Vascular endothelial growth factor receptor 1 IC50 = 500.0 nM 6.3 Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a con... 11881999
Fibroblast growth factor receptor 1 IC50 = 1800.0 nM 5.75 Inhibition fibroblast growth factor receptor TK kinase activity at a concentrati... 11881999
HUVEC IC50 = 10000.0 nM 5.0 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
- 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

Data from ChEMBL 36 via Core Engine