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

CHEMBL1254007

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
Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254007
Phase Preclinical
Structure Type MOL
InChI Key TWOLOZGQZKJZKJ-UHFFFAOYSA-N
10
Targets
19
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
5.56
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F4N5O2
MW 445.38
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

IC50 14 meas. best 10.48
Ki 4 meas. best 10.62
Kd 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 10.62 9.24 0.0 4
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 10.48 8.442 0.0 5
HUVEC
CHEMBL613979
 IC50 8.36 8.36 4.4 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.82 7.82 15.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Kd 7.72 7.72 19.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 7.7 7.7 20.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 7.46 7.46 35.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.02 7.02 96.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.77 6.77 170.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.05 6.05 900.0 1
Aurora kinase A
CHEMBL4722
 IC50 5.98 5.98 1050.0 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 5.58 5.58 2600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.6 10'5/M/s Homo sapiens
T1/2 0.02167 hr Homo sapiens
T1/2 4.333 hr Homo sapiens
T1/2 2.167 hr Homo sapiens
T1/2 0.08333 hr Homo sapiens
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 Ki = 0.024 nM 10.62 Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 60 min... 21885287
Vascular endothelial growth factor receptor 2 IC50 = 0.033 nM 10.48 Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 preincubated... 21885287
Vascular endothelial growth factor receptor 2 Ki = 0.044 nM 10.36 Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 60 min... 21885287
HUVEC IC50 = 4.4 nM 8.36 Growth inhibition of HUVEC cells assessed as inhibition of VEGF-mediated prolife... 20833055
Vascular endothelial growth factor receptor 2 Ki = 4.6 nM 8.34 Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 after 10 min... 21885287
Vascular endothelial growth factor receptor 2 IC50 = 4.7 nM 8.33 Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 in presence ... 21885287
Vascular endothelial growth factor receptor 2 IC50 = 6.2 nM 8.21 Inhibition of human VEGFR2 20833055
Vascular endothelial growth factor receptor 2 IC50 = 14.0 nM 7.85 Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 preincubated for... 21885287
Vascular endothelial growth factor receptor 1 IC50 = 15.0 nM 7.82 Inhibition of VEGFR1 20833055
Vascular endothelial growth factor receptor 2 Kd = 19.0 nM 7.72 Binding affinity to human N-terminal His-tagged non-phosphorylated VEGFR2 by sur... 21885287
Angiopoietin-1 receptor IC50 = 20.0 nM 7.7 Inhibition of Tie2 20833055
Vascular endothelial growth factor receptor 2 Ki = 23.0 nM 7.64 Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 in presence of A... 21885287
Platelet-derived growth factor receptor alpha IC50 = 35.0 nM 7.46 Inhibition of PDGFRalpha 20833055
Vascular endothelial growth factor receptor 2 IC50 = 46.0 nM 7.34 Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 in presence of A... 21885287
Platelet-derived growth factor receptor beta IC50 = 96.0 nM 7.02 Inhibition of PDGFRbeta 20833055
Mast/stem cell growth factor receptor Kit IC50 = 170.0 nM 6.77 Inhibition of c-Kit 20833055
Serine/threonine-protein kinase B-raf IC50 = 900.0 nM 6.05 Inhibition of B-Raf 20833055
Aurora kinase A IC50 = 1050.0 nM 5.98 Inhibition of aurora A 20833055
Focal adhesion kinase 1 IC50 = 2600.0 nM 5.58 Inhibition of FAK 20833055

Literature References

PubMed DOI Target Context # Activities
21885287 10.1016/j.bmc.2011.08.002 Vascular endothelial growth factor receptor 2 20
20833055 10.1016/j.bmc.2010.08.017 DU-145 4
20833551 10.1016/j.bmc.2010.08.042 Fibroblast growth factor receptor 1 2
20833551 10.1016/j.bmc.2010.08.042 Unchecked 2
20833055 10.1016/j.bmc.2010.08.017 Insulin receptor 1
20833551 10.1016/j.bmc.2010.08.042 Angiopoietin-1 receptor 1
20833055 10.1016/j.bmc.2010.08.017 Mitogen-activated protein kinase 3 1
20833055 10.1016/j.bmc.2010.08.017 Serine/threonine-protein kinase B-raf 1
20833055 10.1016/j.bmc.2010.08.017 Focal adhesion kinase 1 1
20833055 10.1016/j.bmc.2010.08.017 Proto-oncogene tyrosine-protein kinase Src 1
20833055 10.1016/j.bmc.2010.08.017 Mast/stem cell growth factor receptor Kit 1
20833055 10.1016/j.bmc.2010.08.017 Insulin-like growth factor 1 receptor 1
20833055 10.1016/j.bmc.2010.08.017 Vascular endothelial growth factor receptor 2 1
20833055 10.1016/j.bmc.2010.08.017 Epidermal growth factor receptor 1
20833055 10.1016/j.bmc.2010.08.017 Receptor tyrosine-protein kinase erbB-2 1
20833055 10.1016/j.bmc.2010.08.017 Angiopoietin-1 receptor 1
20833055 10.1016/j.bmc.2010.08.017 Fibroblast growth factor receptor 1 1
20833055 10.1016/j.bmc.2010.08.017 Platelet-derived growth factor receptor beta 1
20833055 10.1016/j.bmc.2010.08.017 Platelet-derived growth factor receptor alpha 1
20833055 10.1016/j.bmc.2010.08.017 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine