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Compound Detail

CHEMBL193306

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CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193306
Phase Preclinical
Structure Type MOL
InChI Key STINDBVFOPRZHE-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.13
ALogP
8
HBA
2
HBD
106.6
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 C21H20F2N6O3
MW 442.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 8.96 8.96 1.1 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.1 8.1 8.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.7 7.7 20.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.19 7.19 64.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.44 5.44 3600.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 15943473
Fibroblast growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation 15943473
Vascular endothelial growth factor receptor 2 IC50 = 8.0 nM 8.1 Inhibition of human vascular endothelial growth factor receptor 2 kinase activit... 15943473
Vascular endothelial growth factor receptor 2 IC50 = 8.0 nM 8.1 Inhibition of KDR 17306530
Fibroblast growth factor receptor 1 IC50 = 20.0 nM 7.7 Inhibition of human fibroblast growth factor receptor 1 15943473
Cytochrome P450 1A2 IC50 = 64.0 nM 7.19 Inhibitory concentration against human cytochrome P450 1A2 15943473
Cytochrome P450 2C9 IC50 = 3600.0 nM 5.44 Inhibitory concentration against human cytochrome P450 2C9 15943473
Cytochrome P450 3A4 IC50 = 5100.0 nM 5.29 Inhibitory concentration against human cytochrome P450 3A4 15943473

Literature References

PubMed DOI Target Context # Activities
15943473 10.1021/jm0501275 Vascular endothelial growth factor receptor 2 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 Cytochrome P450 1A2 1
15943473 10.1021/jm0501275 Cytochrome P450 2C9 1
15943473 10.1021/jm0501275 Cytochrome P450 3A4 1
17306530 10.1016/j.bmcl.2007.01.089 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine