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Compound Detail

CHEMBL147112

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COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147112
Phase Preclinical
Structure Type MOL
InChI Key IZKQKZYHPAYOKJ-UNOMPAQXSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.51
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.53
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 C24H22N2O4
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.02

Activity Summary

IC50 7 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.4 6.615 40.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.4 6.535 40.0 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.19 6.02 650.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 40.0 nM 7.4 Inhibitory activity of compound against VEGF induced cell proliferation 10602697
Fibroblast growth factor receptor 1 IC50 = 40.0 nM 7.4 Inhibitory activity of compound against FGF induced cell proliferation 10602697
Platelet-derived growth factor receptor beta IC50 = 650.0 nM 6.19 Inhibitory activity of compound against PDGF induced cell proliferation 10602697
Platelet-derived growth factor receptor beta IC50 = 1420.0 nM 5.85 Inhibitory activity against Platelet-derived growth factor receptor beta 10602697
Vascular endothelial growth factor receptor 2 IC50 = 1470.0 nM 5.83 Inhibitory activity against Vascular endothelial growth factor receptor 2 10602697
Fibroblast growth factor receptor 1 IC50 = 2130.0 nM 5.67 Inhibitory activity against Fibroblast growth factor receptor 1 10602697
Epidermal growth factor receptor IC50 = 19200.0 nM 4.72 Inhibitory activity against ligand-dependent EGF cell proliferation 10602697

Literature References

PubMed DOI Target Context # Activities
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