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Compound Detail

CHEMBL195218

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CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195218
Phase Preclinical
Structure Type MOL
InChI Key ITQSJZWWFWDOKJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

540.5
MW (Da)
3.15
ALogP
10
HBA
3
HBD
153.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F2N6O6S
MW 540.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.34

Activity Summary

IC50 8 meas. best 10.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 10.21 7.7467 0.1 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.24 7.24 58.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.0 7.0 100.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.38 5.38 4200.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.29 5.29 5100.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 0.062 nM 10.21 Inhibition of human vascular endothelial growth factor receptor 2 (VEGFR-2) 15943473
Fibroblast growth factor receptor 1 IC50 = 58.0 nM 7.24 Inhibition of human fibroblast growth factor receptor 1 15943473
Vascular endothelial growth factor receptor 2 IC50 = 62.0 nM 7.21 Inhibition of human vascular endothelial growth factor receptor 2 kinase activit... 15943473
Vascular endothelial growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 15943473
Vascular endothelial growth factor receptor 2 IC50 = 1500.0 nM 5.82 Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1) 15943473
Epidermal growth factor receptor IC50 = 4200.0 nM 5.38 Inhibition of human epidermal growth factor receptor (HER-1) 15943473
Tyrosine-protein kinase Lck IC50 = 5100.0 nM 5.29 Inhibition of human p56 lck tyrosine kinase 15943473
Receptor tyrosine-protein kinase erbB-2 IC50 = 5300.0 nM 5.28 Inhibition against human HER2 kinase 15943473

Literature References

PubMed DOI Target Context # Activities
15943473 10.1021/jm0501275 Vascular endothelial growth factor receptor 2 3
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 Vascular endothelial growth factor receptor 1
15943473 10.1021/jm0501275 Fibroblast growth factor receptor 1 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

Data from ChEMBL 36 via Core Engine