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Compound Detail

CHEMBL358728

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COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358728
Phase Preclinical
Structure Type MOL
InChI Key XLHWOGDAUMWGHR-BKUYFWCQSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.82
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.50
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 C25H24N2O4
MW 416.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.21

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.0 6.82 100.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.52 6.26 300.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.92 5.585 1200.0 4
Epidermal growth factor receptor
CHEMBL203
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 100.0 nM 7.0 Inhibitory activity against Platelet-derived growth factor receptor beta 10602697
Platelet-derived growth factor receptor beta IC50 = 230.0 nM 6.64 Inhibitory activity of compound against PDGF induced cell proliferation 10602697
Vascular endothelial growth factor receptor 2 IC50 = 300.0 nM 6.52 Inhibitory activity against Vascular endothelial growth factor receptor 2 10602697
Vascular endothelial growth factor receptor 2 IC50 = 990.0 nM 6.0 Inhibitory activity of compound against VEGF induced cell proliferation 10602697
Fibroblast growth factor receptor 1 IC50 = 1200.0 nM 5.92 Inhibition of human FGFR1 kinase expressed in insect cell by HTRF detection meth... 17618113
Fibroblast growth factor receptor 1 IC50 = 1400.0 nM 5.85 Inhibitory activity against Fibroblast growth factor receptor 1 10602697
Fibroblast growth factor receptor 1 IC50 = 1500.0 nM 5.82 Inhibitory activity of compound against FGF induced cell proliferation 10602697
Fibroblast growth factor receptor 1 IC50 = 17900.0 nM 4.75 Inhibition of rhFGF2-induced cellular proliferation of HUVEC 17618113
Epidermal growth factor receptor IC50 = 24100.0 nM 4.62 Inhibitory activity against ligand-dependent EGF cell proliferation 10602697

Literature References

PubMed DOI Target Context # Activities
17618113 10.1016/j.bmcl.2007.06.058 Fibroblast growth factor receptor 1 3
10602697 10.1021/jm9904295 Vascular endothelial growth factor receptor 2 2
10602697 10.1021/jm9904295 Fibroblast growth factor receptor 1 2
10602697 10.1021/jm9904295 Platelet-derived growth factor receptor beta 2
10602697 10.1021/jm9904295 Epidermal growth factor receptor 2

Data from ChEMBL 36 via Core Engine