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Compound Detail

CHEMBL365318

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CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365318
Phase Preclinical
Structure Type MOL
InChI Key DSBPVMDUESDKNK-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.52
ALogP
9
HBA
2
HBD
119.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F2N7O3
MW 443.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.58

Activity Summary

IC50 9 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 8.19 8.19 6.5 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 8.12 8.12 7.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.75 7.58 18.0 4
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.72 7.72 19.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.3 6.3 500.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 6.5 nM 8.19 Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation 15943473
Vascular endothelial growth factor receptor IC50 = 7.6 nM 8.12 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 15943473
Vascular endothelial growth factor receptor 2 IC50 = 18.0 nM 7.75 Inhibition of human vascular endothelial growth factor receptor 2 kinase activit... 15943473
Vascular endothelial growth factor receptor 2 IC50 = 18.0 nM 7.75 Inhibition of VEGFR2 16789733
Vascular endothelial growth factor receptor 2 IC50 = 18.0 nM 7.75 Inhibition of KDR 17306530
Fibroblast growth factor receptor 1 IC50 = 19.0 nM 7.72 Inhibition of human fibroblast growth factor receptor 1 15943473
Vascular endothelial growth factor receptor 2 IC50 = 86.0 nM 7.07 Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1) 15943473
Tyrosine-protein kinase Lck IC50 = 500.0 nM 6.3 Inhibition of human p56 lck tyrosine kinase 15943473
Receptor tyrosine-protein kinase erbB-2 IC50 = 8000.0 nM 5.1 Inhibition against human HER2 kinase 15943473

Literature References

PubMed DOI Target Context # Activities
15943473 10.1021/jm0501275 Vascular endothelial growth factor receptor 2 2
15943473 10.1021/jm0501275 ADMET 2
15943473 10.1021/jm0501275 Tyrosine-protein kinase Lck 1
15943473 10.1021/jm0501275 Protein kinase C alpha type 1
15943473 10.1021/jm0501275 Cyclin-dependent kinase 2 1
15943473 10.1021/jm0501275 Mus musculus 1
15943473 10.1021/jm0501275 Fibroblast growth factor receptor 1 1
15943473 10.1021/jm0501275 Vascular endothelial growth factor receptor 1
15943473 10.1021/jm0501275 Fibroblast growth factor receptor 1
15943473 10.1021/jm0501275 Epidermal growth factor receptor 1
15943473 10.1021/jm0501275 Receptor tyrosine-protein kinase erbB-2 1
15943473 10.1021/jm0501275 Platelet-derived growth factor receptor beta 1
15943473 10.1021/jm0501275 Insulin-like growth factor 1 receptor 1
16789733 10.1021/jm060347y Vascular endothelial growth factor receptor 2 1
17306530 10.1016/j.bmcl.2007.01.089 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine