Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL428961

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428961
Phase Preclinical
Structure Type MOL
InChI Key IZZAJZCFAZXNDC-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.48
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.44
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 C26H24N2O4
MW 428.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.38

Activity Summary

IC50 11 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.82 7.82 15.0 3
Aurora kinase B
CHEMBL2185
 IC50 7.21 7.21 62.0 1
HUVEC
CHEMBL613979
 IC50 7.16 6.7533 70.0 3
Aurora kinase A
CHEMBL4722
 IC50 6.25 6.25 560.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.96 5.96 1100.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.7 5.7 2000.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 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 = 15.0 nM 7.82 Inhibition of KDR 18324759
Vascular endothelial growth factor receptor 2 IC50 = 15.0 nM 7.82 Inhibition of KDR by HTRF assay 18324761
Vascular endothelial growth factor receptor 2 IC50 = 15.14 nM 7.82 Inhibition of human VEGFR2 after 60 mins 19081278
Aurora kinase B IC50 = 62.0 nM 7.21 Inhibition of Aurora B 18324759
HUVEC IC50 = 70.0 nM 7.16 Inhibition of VEGF-induced proliferation of HUVEC 18324759
HUVEC IC50 = 70.0 nM 7.16 Inhibition of VEGF-induced proliferation of HUVEC cells 18324761
Aurora kinase A IC50 = 560.0 nM 6.25 Inhibition of Aurora A 18324759
Angiopoietin-1 receptor IC50 = 1100.0 nM 5.96 Inhibition of Tie2 18324759
HUVEC IC50 = 1140.0 nM 5.94 Inhibition of bFGF-induced proliferation of HUVEC 18324759
Tyrosine-protein kinase Lck IC50 = 2000.0 nM 5.7 Inhibition of Lck 18324759
Hepatocyte growth factor receptor IC50 = 5000.0 nM 5.3 Inhibition of c-Met 18324759

Literature References

PubMed DOI Target Context # Activities
18324759 10.1021/jm701098w HUVEC 2
18324761 10.1021/jm701097z HUVEC 2
18324759 10.1021/jm701098w Vascular endothelial growth factor receptor 2 1
18324759 10.1021/jm701098w Angiopoietin-1 receptor 1
18324759 10.1021/jm701098w Hepatocyte growth factor receptor 1
18324759 10.1021/jm701098w Tyrosine-protein kinase Lck 1
18324759 10.1021/jm701098w Aurora kinase A 1
18324759 10.1021/jm701098w Aurora kinase B 1
18324761 10.1021/jm701097z Vascular endothelial growth factor receptor 2 1
19081278 10.1016/j.jmgm.2008.10.006 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine