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Compound Detail

CHEMBL191993

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CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccc4Cl)c3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191993
Phase Preclinical
Structure Type MOL
InChI Key VDHBAAXTLJWVLI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

469.0
MW (Da)
6.21
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21ClN2O4S
MW 468.96
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.41 7.41 39.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.3 7.3 50.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 39.0 nM 7.41 Inhibition of human Vascular endothelial growth factor receptor 2 15743202
Vascular endothelial growth factor receptor IC50 = 50.0 nM 7.3 Inhibition of VEGF-induced proliferation of human umbilical vein endothelial cel... 15743202
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Inhibition of basic FGF-induced proliferation of human umbilical vein endothelia... 15743202

Literature References

PubMed DOI Target Context # Activities
15743202 10.1021/jm049538w Vascular endothelial growth factor receptor 2 2
15743202 10.1021/jm049538w Serine/threonine-protein kinase PLK1 1
15743202 10.1021/jm049538w Ephrin type-B receptor 4 1
15743202 10.1021/jm049538w Macrophage colony-stimulating factor 1 receptor 1
15743202 10.1021/jm049538w Tyrosine-protein kinase ITK/TSK 1
15743202 10.1021/jm049538w Proto-oncogene tyrosine-protein kinase Src 1
15743202 10.1021/jm049538w Vascular endothelial growth factor receptor 1 1
15743202 10.1021/jm049538w Vascular endothelial growth factor receptor 3 1
15743202 10.1021/jm049538w Vascular endothelial growth factor receptor 1
15743202 10.1021/jm049538w NON-PROTEIN TARGET 1
15743202 10.1021/jm049538w Receptor tyrosine-protein kinase erbB-2 1
15743202 10.1021/jm049538w Epidermal growth factor receptor 1
15743202 10.1021/jm049538w Angiopoietin-1 receptor 1
15743202 10.1021/jm049538w MAP kinase p38 1
15743202 10.1021/jm049538w Glycogen synthase kinase-3 1
15743202 10.1021/jm049538w Cyclin-dependent kinase 4 1
15743202 10.1021/jm049538w Cyclin-dependent kinase 2 1
15743202 10.1021/jm049538w Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine